data_[Co12As12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Aem2]
_cell_length_a [20.1278]
_cell_length_b [12.3511]
_cell_length_c [4.5590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [CoAs]
_chemical_formula_sum '[Co12 As12]'
_cell_volume [1133.3734]
_cell_formula_units_Z [12]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Co  Co0  8  0.0662  0.0792  0.7337  1
  Co  Co1  4  0.1027  0.2500  0.4101  1
  As  As2  8  0.0511  0.1066  0.2298  1
  As  As3  4  0.1274  0.2500  0.8959  1
]