#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/02/9000285.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_9000285
loop_
_publ_author_name
'Moore, P. B.'
'Araki, T.'
_publ_section_title
;
 Atomic arrangement of merwinite, Ca3Mg[SiO4]2, an unusual dense-packed
 structure of geophysical interest
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1355
_journal_page_last               1374
_journal_volume                  57
_journal_year                    1972
_chemical_formula_sum            'Ca3 Mg O8 Si2'
_chemical_name_mineral           Merwinite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.90
_cell_angle_gamma                90
_cell_length_a                   13.254
_cell_length_b                   5.293
_cell_length_c                   9.328
_cell_formula_units_Z            4
_cell_volume                     654.031
_database_code_amcsd             0000294
_exptl_crystal_density_diffrn    3.338
_cod_original_formula_sum        'Ca3 Mg Si2 O8'
_cod_database_code               9000285
loop_
_space_group_symop_operation_xyz
x,y,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
Ca1 0.25630 0.17890 0.22340 0.00887
Ca2 0.08110 0.22710 -0.07530 0.00836
Ca3 0.09780 0.73330 0.42540 0.00925
Mg 0.00430 0.25660 0.25350 0.00532
Si1 0.13260 0.22930 0.60080 0.00241
Si2 0.14120 0.72800 0.09310 0.00228
O1 0.07400 0.21230 0.44500 0.01317
O2 0.06320 0.41930 0.69370 0.01216
O3 0.12530 -0.04750 0.67730 0.00963
O4 0.24140 0.36180 0.59400 0.01153
O5 0.07680 0.70640 -0.05910 0.01102
O6 0.25480 0.81300 0.06830 0.01039
O7 0.12660 0.47260 0.18530 0.00937
O8 0.08320 -0.04240 0.17510 0.01064
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000294
