data_[Tb12Mn4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.6550]
_cell_length_b [13.2317]
_cell_length_c [6.5485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tb3MnS6]
_chemical_formula_sum '[Tb12 Mn4 S24]'
_cell_volume [923.2354]
_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
[
  Tb  Tb0  8  0.1828  0.0993  0.5194  1
  Tb  Tb1  4  0.0000  0.3999  0.6045  1
  Mn  Mn2  4  0.0000  0.1993  0.9798  1
  S  S3  8  0.1624  0.4718  0.3121  1
  S  S4  8  0.1651  0.2644  0.8049  1
  S  S5  4  0.0000  0.0396  0.8277  1
  S  S6  4  0.0000  0.2200  0.3299  1
]