data_[Ca4Tb4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9475]
_cell_length_b [3.8409]
_cell_length_c [6.7927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3753]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTbS]
_chemical_formula_sum '[Ca4 Tb4 S4]'
_cell_volume [333.2890]
_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
[
  Ca  Ca0  4  0.1197  0.0000  0.8728  1
  Tb  Tb1  4  0.1224  0.5000  0.3872  1
  S  S2  4  0.2456  0.0000  0.2531  1
]