data_[Nb4Co4As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Co  1.8800  1.3500  0.7683
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5643]
_cell_length_b [3.5355]
_cell_length_c [12.5845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NbCoAs2]
_chemical_formula_sum '[Nb4 Co4 As8]'
_cell_volume [247.5692]
_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
[
  Nb  Nb0  4  0.0043  0.2500  0.1732  1.0
  Co  Co1  4  0.0115  0.2500  0.4128  1.0
  As  As2  4  0.1432  0.2500  0.6870  1.0
  As  As3  4  0.2022  0.2500  0.9618  1.0
]