data_[Pr1Gd1S1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Gd  1.2000  1.8000  1.0750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.9243]
_cell_length_b [3.9243]
_cell_length_c [6.4798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [PrGdS]
_chemical_formula_sum '[Pr1 Gd1 S1]'
_cell_volume [86.4210]
_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  1  0.6667  0.3333  0.4006  1
  Gd  Gd1  1  0.0000  0.0000  0.9236  1
  S  S2  1  0.3333  0.6667  0.6759  1
]