data_global
_chemical_name_mineral 'Westerveldite'
loop_
_publ_author_name
'Lyman P S'
'Prewitt C T'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 40 
_journal_year 1984
_journal_page_first 14
_journal_page_last 20
_publ_section_title
;
 Room- and high-pressure crystal chemistry of CoAs and FeAs
 Note: anisoB's taken from ICSD
 Sample: P = 2.25 GPa
;
_database_code_amcsd 0009798
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Fe As'
_cell_length_a 5.4240
_cell_length_b 5.9948
_cell_length_c 3.3386
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 108.557
_exptl_crystal_density_diffrn      8.001
_symmetry_space_group_name_H-M 'P n a m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe   0.00320   0.19890   0.25000
As   0.19860   0.57660   0.25000
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
Fe 0.01043 0.00728 0.01129 0.00066 0.00000 0.00000
As 0.00894 0.00728 0.00791 0.00033 0.00000 0.00000