#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/10/9001077.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_9001077
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 = 20.7 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                   4.800
_cell_length_b                   11.004
_cell_length_c                   6.346
_cell_formula_units_Z            4
_cell_volume                     335.191
_database_code_amcsd             0001099
_diffrn_ambient_pressure         2.07e+06
_exptl_crystal_density_diffrn    3.101
_cod_original_formula_sum        'Mg Ca Si O4'
_cod_database_code               9001077
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
Mg1 0.00000 0.00000 0.00000 0.01178
Ca2 0.97480 0.27660 0.25000 0.01267
Si 0.41160 0.08010 0.25000 0.01089
O1 0.74120 0.07730 0.25000 0.01545
O2 0.24640 0.44770 0.25000 0.01456
O3 0.27220 0.14820 0.04470 0.01444
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001099
