data_[Pa2Nb2S6]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.1835]
_cell_length_b [3.6656]
_cell_length_c [7.5671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3864]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PaNbS3]
_chemical_formula_sum '[Pa2 Nb2 S6]'
_cell_volume [197.6035]
_cell_formula_units_Z [2]
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  2  0.3745  0.7500  0.7238  1
  Nb  Nb1  2  0.1227  0.2500  0.1258  1
  S  S2  2  0.0911  0.2500  0.7945  1
  S  S3  2  0.2989  0.2500  0.4472  1
  S  S4  2  0.3722  0.7500  0.1043  1
]