data_global
_chemical_name_mineral '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
;
_database_code_amcsd 0013207
_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
_exptl_crystal_density_diffrn      4.264
_symmetry_space_group_name_H-M 'I 41/a'
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_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_
_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