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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/96/9009632.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_9009632
loop_
_publ_author_name
'Hazen, R. M.'
'Finger, L. W.'
'Mariathasan, J. W. E.'
_publ_section_title
;
 High-pressure crystal chemistry of scheelite-type tungstates and molybdates
 Note: P = 0.0001 GPa
 Note: B(2,2) altered from .0012 in order to match Biso
;
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              253
_journal_page_last               263
_journal_paper_doi               10.1016/0022-3697(85)90039-3
_journal_volume                  46
_journal_year                    1985
_chemical_formula_sum            'Ca Mo O4'
_chemical_name_mineral           Powellite
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.222
_cell_length_b                   5.222
_cell_length_c                   11.425
_cell_volume                     311.552
_database_code_amcsd             0013207
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    4.264
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               9009632
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
3/4+y,1/4-x,1/4-z
1/4+y,3/4-x,3/4-z
3/4-y,1/4+x,1/4+z
1/4-y,3/4+x,3/4+z
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
3/4-y,3/4+x,3/4-z
1/4-y,1/4+x,1/4-z
3/4+y,3/4-x,3/4+z
1/4+y,1/4-x,1/4+z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.01133 0.01133 0.01058 0.00000 0.00000 0.00000
Mo 0.00912 0.00912 0.01124 0.00000 0.00000 0.00000
O 0.01257 0.01409 0.01323 0.00221 -0.00030 0.00453
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.00000 0.25000 0.62500 0.01115
Mo 0.00000 0.25000 0.12500 0.00975
O 0.14900 0.00690 0.20890 0.01292
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013207