###############################################################################
# Prencipe, M.;Tribaudino, M.;Pavese, A.;Hoser, A.;Reehuis, M. (2000)
# Canadian Mineralogist 38, 183-189
# A single-crystal neutron-diffraction investigation of diopside at 10 K
# 
# 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# NOT TO BE PUBLISHED IN ANY FORM.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_89856-ICSD
_database_code_ICSD                89856
_audit_creation_date               2002-04-01
_chemical_name_systematic
'Calcium magnesium catena-disilicate'
_chemical_formula_structural       
'Ca Mg (Si2 O6)'
_chemical_formula_sum              
'Ca1 Mg1 O6 Si2'
_publ_section_title                
'Ca1 Mg1 O6 Si2'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Canadian Mineralogist' 2000 38 183 189 CAMIA6
loop_
_publ_author_name
Prencipe, M.;Tribaudino, M.;Pavese, A.;Hoser, A.;Reehuis, M.
_cell_length_a                     9.735(1)
_cell_length_b                     8.898(1)
_cell_length_c                     5.242(1)
_cell_angle_alpha                  90.
_cell_angle_beta                   105.72(1)
_cell_angle_gamma                  90.
_cell_volume                       437.09
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_refine_ls_R_factor_all            0.046000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
 1 'x,y,z'
 2 '1/2+x,1/2+y,z'
 3 'x,-y,1/2+z'
 4 '1/2+x,1/2-y,1/2+z'
 5 '-x,-y,-z'
 6 '1/2-x,1/2-y,-z'
 7 '-x,y,1/2-z'
 8 '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+     2.
Mg2+     2.
Si4+     4.
O2-     -2.
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 e 0 0.3020(3) 0.25 0.26(4) 1.
Mg1 Mg2+ 4 e 0 0.9085(2) 0.25 0.11(6) 1.
Si1 Si4+ 8 f 0.2865(2) 0.0936(2) 0.2293(6) 0.08(3) 1.
O1 O2- 8 f 0.1155(2) 0.0880(2) 0.1425(5) 0.13(3) 1.
O2 O2- 8 f 0.3612(2) 0.2504(2) 0.3193(5) 0.18(3) 1.
O3 O2- 8 f 0.3510(1) 0.0180(2) 0.9946(4) 0.18(3) 1.
#End of data_89856-ICSD
