data_[Ba4P4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [10.3562]
_cell_length_b [10.9526]
_cell_length_c [6.0910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [BaPS4]
_chemical_formula_sum '[Ba4 P4 S16]'
_cell_volume [690.8909]
_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  0.0000  0.0598  1
  P  P1  4  0.2500  0.3636  0.9898  1
  S  S2  8  0.0896  0.2741  0.8762  1
  S  S3  4  0.2500  0.0383  0.3741  1
  S  S4  4  0.2500  0.3618  0.3239  1
]