###############################################################################
# Strel'tsov, V.A.;Tsirel'son, V.G.;Ozerov, R.P.;Golovanov, O.A. (1987)
# Kristallografiya 33, 90-97
# Electronic and thermal parameters of ions in Ca F2: regularized least\
# squares treatment
# 
# CIF by ICSD-for-WWW,  Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr)
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################

data_41413-ICSD
_database_code_ICSD                41413
_audit_creation_date               1999-11-30
_chemical_name_systematic
'Calcium fluoride'
_chemical_formula_structural       
'Ca F2'
_chemical_formula_sum              
'Ca1 F2'
_publ_section_title                
'Ca1 F2'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Kristallografiya' 1987 33 90 97 KRISAJ
loop_
_publ_author_name
Strel'tsov, V.A.;Tsirel'son, V.G.;Ozerov, R.P.;Golovanov, O.A.
_cell_length_a                     5.463
_cell_length_b                     5.463
_cell_length_c                     5.463
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       163.04
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'F m -3 m'
_symmetry_Int_Tables_number        225
_refine_ls_R_factor_all            0.015900
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
 1 'x,y,z'
 2 'x,1/2+y,1/2+z'
 3 '1/2+x,y,1/2+z'
 4 '1/2+x,1/2+y,z'
 5 'x,-y,-z'
 6 'x,1/2-y,1/2-z'
 7 '1/2+x,-y,1/2-z'
 8 '1/2+x,1/2-y,-z'
 9 'x,-y,z'
 10 'x,1/2-y,1/2+z'
 11 '1/2+x,-y,1/2+z'
 12 '1/2+x,1/2-y,z'
 13 '-z,-y,x'
 14 '-z,1/2-y,1/2+x'
 15 '1/2-z,-y,1/2+x'
 16 '1/2-z,1/2-y,x'
 17 'z,-y,x'
 18 'z,1/2-y,1/2+x'
 19 '1/2+z,-y,1/2+x'
 20 '1/2+z,1/2-y,x'
 21 '-y,x,-z'
 22 '-y,1/2+x,1/2-z'
 23 '1/2-y,x,1/2-z'
 24 '1/2-y,1/2+x,-z'
 25 '-y,x,z'
 26 '-y,1/2+x,1/2+z'
 27 '1/2-y,x,1/2+z'
 28 '1/2-y,1/2+x,z'
 29 '-y,-z,x'
 30 '-y,1/2-z,1/2+x'
 31 '1/2-y,-z,1/2+x'
 32 '1/2-y,1/2-z,x'
 33 '-y,z,x'
 34 '-y,1/2+z,1/2+x'
 35 '1/2-y,z,1/2+x'
 36 '1/2-y,1/2+z,x'
 37 'x,-z,-y'
 38 'x,1/2-z,1/2-y'
 39 '1/2+x,-z,1/2-y'
 40 '1/2+x,1/2-z,-y'
 41 'x,-z,y'
 42 'x,1/2-z,1/2+y'
 43 '1/2+x,-z,1/2+y'
 44 '1/2+x,1/2-z,y'
 45 'x,z,-y'
 46 'x,1/2+z,1/2-y'
 47 '1/2+x,z,1/2-y'
 48 '1/2+x,1/2+z,-y'
 49 'x,z,y'
 50 'x,1/2+z,1/2+y'
 51 '1/2+x,z,1/2+y'
 52 '1/2+x,1/2+z,y'
 53 '-z,x,-y'
 54 '-z,1/2+x,1/2-y'
 55 '1/2-z,x,1/2-y'
 56 '1/2-z,1/2+x,-y'
 57 '-z,x,y'
 58 '-z,1/2+x,1/2+y'
 59 '1/2-z,x,1/2+y'
 60 '1/2-z,1/2+x,y'
 61 'z,x,-y'
 62 'z,1/2+x,1/2-y'
 63 '1/2+z,x,1/2-y'
 64 '1/2+z,1/2+x,-y'
 65 'z,x,y'
 66 'z,1/2+x,1/2+y'
 67 '1/2+z,x,1/2+y'
 68 '1/2+z,1/2+x,y'
 69 'y,x,-z'
 70 'y,1/2+x,1/2-z'
 71 '1/2+y,x,1/2-z'
 72 '1/2+y,1/2+x,-z'
 73 'y,x,z'
 74 'y,1/2+x,1/2+z'
 75 '1/2+y,x,1/2+z'
 76 '1/2+y,1/2+x,z'
 77 'y,-z,x'
 78 'y,1/2-z,1/2+x'
 79 '1/2+y,-z,1/2+x'
 80 '1/2+y,1/2-z,x'
 81 'y,z,x'
 82 'y,1/2+z,1/2+x'
 83 '1/2+y,z,1/2+x'
 84 '1/2+y,1/2+z,x'
 85 'x,y,-z'
 86 'x,1/2+y,1/2-z'
 87 '1/2+x,y,1/2-z'
 88 '1/2+x,1/2+y,-z'
 89 '-z,y,x'
 90 '-z,1/2+y,1/2+x'
 91 '1/2-z,y,1/2+x'
 92 '1/2-z,1/2+y,x'
 93 'z,y,x'
 94 'z,1/2+y,1/2+x'
 95 '1/2+z,y,1/2+x'
 96 '1/2+z,1/2+y,x'
 97 '-x,-y,-z'
 98 '-x,1/2-y,1/2-z'
 99 '1/2-x,-y,1/2-z'
 100 '1/2-x,1/2-y,-z'
 101 '-x,y,z'
 102 '-x,1/2+y,1/2+z'
 103 '1/2-x,y,1/2+z'
 104 '1/2-x,1/2+y,z'
 105 '-x,y,-z'
 106 '-x,1/2+y,1/2-z'
 107 '1/2-x,y,1/2-z'
 108 '1/2-x,1/2+y,-z'
 109 'z,y,-x'
 110 'z,1/2+y,1/2-x'
 111 '1/2+z,y,1/2-x'
 112 '1/2+z,1/2+y,-x'
 113 '-z,y,-x'
 114 '-z,1/2+y,1/2-x'
 115 '1/2-z,y,1/2-x'
 116 '1/2-z,1/2+y,-x'
 117 'y,-x,z'
 118 'y,1/2-x,1/2+z'
 119 '1/2+y,-x,1/2+z'
 120 '1/2+y,1/2-x,z'
 121 'y,-x,-z'
 122 'y,1/2-x,1/2-z'
 123 '1/2+y,-x,1/2-z'
 124 '1/2+y,1/2-x,-z'
 125 'y,z,-x'
 126 'y,1/2+z,1/2-x'
 127 '1/2+y,z,1/2-x'
 128 '1/2+y,1/2+z,-x'
 129 'y,-z,-x'
 130 'y,1/2-z,1/2-x'
 131 '1/2+y,-z,1/2-x'
 132 '1/2+y,1/2-z,-x'
 133 '-x,z,y'
 134 '-x,1/2+z,1/2+y'
 135 '1/2-x,z,1/2+y'
 136 '1/2-x,1/2+z,y'
 137 '-x,z,-y'
 138 '-x,1/2+z,1/2-y'
 139 '1/2-x,z,1/2-y'
 140 '1/2-x,1/2+z,-y'
 141 '-x,-z,y'
 142 '-x,1/2-z,1/2+y'
 143 '1/2-x,-z,1/2+y'
 144 '1/2-x,1/2-z,y'
 145 '-x,-z,-y'
 146 '-x,1/2-z,1/2-y'
 147 '1/2-x,-z,1/2-y'
 148 '1/2-x,1/2-z,-y'
 149 'z,-x,y'
 150 'z,1/2-x,1/2+y'
 151 '1/2+z,-x,1/2+y'
 152 '1/2+z,1/2-x,y'
 153 'z,-x,-y'
 154 'z,1/2-x,1/2-y'
 155 '1/2+z,-x,1/2-y'
 156 '1/2+z,1/2-x,-y'
 157 '-z,-x,y'
 158 '-z,1/2-x,1/2+y'
 159 '1/2-z,-x,1/2+y'
 160 '1/2-z,1/2-x,y'
 161 '-z,-x,-y'
 162 '-z,1/2-x,1/2-y'
 163 '1/2-z,-x,1/2-y'
 164 '1/2-z,1/2-x,-y'
 165 '-y,-x,z'
 166 '-y,1/2-x,1/2+z'
 167 '1/2-y,-x,1/2+z'
 168 '1/2-y,1/2-x,z'
 169 '-y,-x,-z'
 170 '-y,1/2-x,1/2-z'
 171 '1/2-y,-x,1/2-z'
 172 '1/2-y,1/2-x,-z'
 173 '-y,z,-x'
 174 '-y,1/2+z,1/2-x'
 175 '1/2-y,z,1/2-x'
 176 '1/2-y,1/2+z,-x'
 177 '-y,-z,-x'
 178 '-y,1/2-z,1/2-x'
 179 '1/2-y,-z,1/2-x'
 180 '1/2-y,1/2-z,-x'
 181 '-x,-y,z'
 182 '-x,1/2-y,1/2+z'
 183 '1/2-x,-y,1/2+z'
 184 '1/2-x,1/2-y,z'
 185 'z,-y,-x'
 186 'z,1/2-y,1/2-x'
 187 '1/2+z,-y,1/2-x'
 188 '1/2+z,1/2-y,-x'
 189 '-z,-y,-x'
 190 '-z,1/2-y,1/2-x'
 191 '1/2-z,-y,1/2-x'
 192 '1/2-z,1/2-y,-x'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+     2.
F1-     -1.
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ca1 Ca2+ 4 a 0 0 0 0.502(5) 1.
F1 F1- 8 c 0.25 0.25 0.25 0.750(4) 1.
#End of data_41413-ICSD
