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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009632.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_9009632
_chemical_name 'Powellite'
loop_
_publ_author_name
'Hazen R M'
'Finger L W'
'Mariathasan J W E'
_journal_name_full "Journal of Physics and Chemistry of Solids"
_journal_volume 46
_journal_year 1985
_journal_page_first 253
_journal_page_last 263
_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
;
_chemical_formula_sum 'Ca Mo O4'
_cell_length_a 5.222
_cell_length_b 5.222
_cell_length_c 11.425
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 311.552
_symmetry_space_group_name_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_Uiso_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