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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/10/9001079.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9001079
loop_
_publ_author_name
'Sharp, Z. D.'
'Hazen, R. M.'
'Finger, L. W.'
_publ_section_title
;
 High-pressure crystal chemistry of monticellite, CaMgSiO4
 Sample; P = 41.2 kbar
;
_journal_name_full               'American Mineralogist'
_journal_page_first              748
_journal_page_last               755
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Ca Mg O4 Si'
_chemical_name_mineral           Monticellite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.779
_cell_length_b                   10.922
_cell_length_c                   6.317
_cell_formula_units_Z            4
_cell_volume                     329.724
_database_code_amcsd             0001101
_diffrn_ambient_pressure         4.12e+06
_exptl_crystal_density_diffrn    3.152
_cod_original_formula_sum        'Mg Ca Si O4'
_cod_database_code               9001079
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg 0.00000 0.00000 0.00000 0.01203
Ca 0.97460 0.27610 0.25000 0.01292
Si 0.41020 0.08070 0.25000 0.01178
O1 0.74340 0.07760 0.25000 0.01672
O2 0.24900 0.44710 0.25000 0.00975
O3 0.27370 0.14760 0.04740 0.01292
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001101
