data_[Pa4Ta4Se4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7628]
_cell_length_b [18.1599]
_cell_length_c [9.7602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [PaTaSeS3]
_chemical_formula_sum '[Pa4 Ta4 Se4 S12]'
_cell_volume [666.9373]
_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
[
  Ta  Ta0  4  0.0000  0.0000  0.0000  1
  Pa  Pa1  4  0.0000  0.3852  0.7500  1
  Se  Se2  4  0.0000  0.2223  0.2500  1
  S  S3  8  0.0000  0.4061  0.0193  1
  S  S4  4  0.0000  0.0017  0.2500  1
]