data_[Tb8Mg4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Mg  1.3100  1.5000  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8061]
_cell_length_b [12.5280]
_cell_length_c [12.9186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tb2MgS4]
_chemical_formula_sum '[Tb8 Mg4 S16]'
_cell_volume [615.9920]
_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  4  0.0000  0.1375  0.9178  1.0
  Tb  Tb1  4  0.0000  0.3815  0.7163  1.0
  Mg  Mg2  4  0.0000  0.1259  0.5539  1.0
  S  S3  4  0.0000  0.0372  0.7310  1.0
  S  S4  4  0.0000  0.2102  0.3652  1.0
  S  S5  4  0.0000  0.2382  0.1047  1.0
  S  S6  4  0.0000  0.4894  0.5031  1.0
]