data_[Tb12P6S4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.6076]
_cell_length_b [4.0011]
_cell_length_c [8.0867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1182]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb6P3S2Br]
_chemical_formula_sum '[Tb12 P6 S4 Br2]'
_cell_volume [552.4959]
_cell_formula_units_Z [2]
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  4  0.0009  0.0000  0.7217  1.0
  Tb  Tb1  4  0.1652  0.5000  0.5898  1.0
  Tb  Tb2  4  0.1782  0.5000  0.0830  1.0
  P  P3  4  0.1627  0.0000  0.8336  1.0
  P  P4  2  0.0000  0.5000  0.5000  1.0
  S  S5  4  0.1660  0.0000  0.3308  1.0
  Br  Br6  2  0.0000  0.5000  0.0000  1.0
]