data_[Pa4Nb4As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Nb  1.6000  1.4500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0158]
_cell_length_b [3.5939]
_cell_length_c [7.2195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7344]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PaNbAs]
_chemical_formula_sum '[Pa4 Nb4 As4]'
_cell_volume [252.9769]
_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
[
  Pa  Pa0  4  0.0647  0.0000  0.3127  1
  Nb  Nb1  4  0.1715  0.5000  0.0682  1
  As  As2  4  0.1606  0.5000  0.6816  1
]