#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009635.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9009635
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 = 3.65 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                   5.1605
_cell_length_b                   5.1605
_cell_length_c                   11.226
_cell_volume                     298.957
_diffrn_ambient_pressure         3.65e+06
_[local]_cod_cif_authors_sg_H-M  'I 41/a'
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 0.01089
Mo 0.00000 0.25000 0.12500 0.00861
O 0.15360 0.00520 0.21100 0.01305
_cod_database_code 9009635