data_[Pr4Bi1Se1S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.3706]
_cell_length_b [4.2718]
_cell_length_c [7.5159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2377]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Pr4BiSeS2]
_chemical_formula_sum '[Pr4 Bi1 Se1 S2]'
_cell_volume [223.4317]
_cell_formula_units_Z [1]
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
[
  Pr  Pr0  2  0.2321  0.0000  0.7190  1.0
  Pr  Pr1  2  0.2510  0.5000  0.2751  1.0
  Bi  Bi2  1  0.5000  0.5000  0.0000  1.0
  Se  Se3  1  0.0000  0.0000  0.0000  1.0
  S  S4  1  0.0000  0.5000  0.5000  1.0
  S  S5  1  0.5000  0.0000  0.5000  1.0
]