#------------------------------------------------------------------------------
#$Date: 2023-03-26 10:09:57 +0200 (Sun 26 de Mar de 2023) $
#$Revision: 282068 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000007.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000007
loop_
_publ_author_name
'Thompson, R. M.'
'Downs, R. T.'
_publ_section_title
;
 The crystal structure of diopside at pressure to 10 GPa
 Sample: P = 1 atm
;
_journal_name_full               'American Mineralogist'
_journal_page_first              177
_journal_page_last               186
_journal_paper_doi               10.2138/am.2008.2684
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'DeKalb, New York'
_chemical_formula_structural     CaMg(Si2O6)
_chemical_formula_sum            'Ca Mg O6 Si2'
_chemical_name_mineral           Diopside
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 105.86600
_cell_angle_gamma                90.00000
_cell_length_a                   9.73970
_cell_length_b                   8.91740
_cell_length_c                   5.25030
_cell_volume                     438.631
_database_code_amcsd             0004495
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    3.279
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'Ca Mg Si2 O6'
_cod_database_code               1000007
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Mg Mg 0.00000 0.90808 0.25000 Uiso 0.00393
Ca Ca 0.00000 0.30148 0.25000 Uiso 0.00823
Si Si 0.28619 0.09319 0.22936 Uiso 0.00431
O1 O 0.11554 0.08690 0.14186 Uiso 0.00697
O2 O 0.36094 0.25019 0.31776 Uiso 0.00785
O3 O 0.35073 0.01744 0.99543 Uiso 0.00709
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004495
