#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/10/9001078.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_9001078
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 = 29.1 kbar
 Note: Cannot reproduce many of the published bond lengths
;
_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                   4.793
_cell_length_b                   10.971
_cell_length_c                   6.335
_cell_formula_units_Z            4
_cell_volume                     333.120
_database_code_amcsd             0001100
_diffrn_ambient_pressure         2.91e+06
_exptl_crystal_density_diffrn    3.120
_cod_original_formula_sum        'Mg Ca Si O4'
_cod_database_code               9001078
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 0.01305
Ca2 0.97510 0.27650 0.25000 0.01241
Si 0.41170 0.08110 0.25000 0.01026
O1 0.73890 0.07660 0.25000 0.01988
O2 0.25140 0.44830 0.25000 0.01102
O3 0.27310 0.14710 0.04530 0.01520
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001100
