data_[Ba4Mn4Pb8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mn  1.5500  1.4000  0.6483
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1976]
_cell_length_b [14.0906]
_cell_length_c [14.7379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaMn(PbS2)2]
_chemical_formula_sum '[Ba4 Mn4 Pb8 S16]'
_cell_volume [871.6979]
_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  0.1087  0.7500  1.0
  Mn  Mn1  4  0.0000  0.1625  0.2500  1.0
  Pb  Pb2  8  0.0000  0.3685  0.5487  1.0
  S  S3  8  0.0000  0.2713  0.1276  1.0
  S  S4  4  0.0000  0.0000  0.0000  1.0
  S  S5  4  0.0000  0.4309  0.7500  1.0
]