data_[Tb12Be2S10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Be  1.5700  1.0500  0.5900
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8547]
_cell_length_b [11.8397]
_cell_length_c [6.8213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb6BeS5]
_chemical_formula_sum '[Tb12 Be2 S10]'
_cell_volume [521.7927]
_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  8  0.2440  0.1629  0.2445  1
  Tb  Tb1  4  0.2434  0.0000  0.7549  1
  Be  Be2  2  0.0000  0.0000  0.0000  1
  S  S3  4  0.0000  0.1703  0.5000  1
  S  S4  4  0.0000  0.3343  0.0000  1
  S  S5  2  0.0000  0.5000  0.5000  1
]