data_[Ba4Mn4S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8812]
_cell_length_b [4.7069]
_cell_length_c [8.0291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0357]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaMnS3]
_chemical_formula_sum '[Ba4 Mn4 S12]'
_cell_volume [547.8979]
_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  0.1275  0.5000  0.3370  1
  Mn  Mn1  4  0.1643  0.0000  0.8827  1
  S  S2  4  0.0044  0.0000  0.8714  1
  S  S3  4  0.1553  0.0000  0.5949  1
  S  S4  4  0.1813  0.5000  0.9718  1
]