data_[Co20As12]
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 [Pnma]
_cell_length_a [8.7490]
_cell_length_b [7.3397]
_cell_length_c [6.1209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Co5As3]
_chemical_formula_sum '[Co20 As12]'
_cell_volume [393.0514]
_cell_formula_units_Z [4]
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  0.0699  0.0411  0.7985  1
  Co  Co1  4  0.0116  0.2500  0.4685  1
  Co  Co2  4  0.1799  0.7500  0.1832  1
  Co  Co3  4  0.2338  0.7500  0.7650  1
  As  As4  8  0.1800  0.5170  0.4528  1
  As  As5  4  0.0232  0.2500  0.0777  1
]