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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/96/9009633.cif $
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#
# 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_9009633
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 = 1.30 GPa
;
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              253
_journal_page_last               263
_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                   5.1996
_cell_length_b                   5.1996
_cell_length_c                   11.365
_cell_volume                     307.262
_diffrn_ambient_pressure         1.3e+06
_exptl_crystal_density_diffrn    4.324
_[local]_cod_cif_authors_sg_H-M  'I 41/a'
_cod_database_code               9009633
loop_
_symmetry_equiv_pos_as_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_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 0.01140
Mo 0.00000 0.25000 0.12500 0.00570
O 0.15030 0.00510 0.20940 0.01140