data_[Ba4Pr4Sc4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pr  1.1300  1.8500  1.0600
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.8527]
_cell_length_b [15.1810]
_cell_length_c [6.9521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaPrScS4]
_chemical_formula_sum '[Ba4 Pr4 Sc4 S16]'
_cell_volume [723.2385]
_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
[
  Ba  Ba0  4  0.0000  0.3934  0.7500  1
  Pr  Pr1  4  0.0000  0.1182  0.7500  1
  Sc  Sc2  4  0.0000  0.2484  0.2500  1
  S  S3  8  0.2500  0.2500  0.0000  1
  S  S4  4  0.0000  0.0657  0.2500  1
  S  S5  4  0.0000  0.4131  0.2500  1
]