data_[Tb4Mg4Sc4S16]
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
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.6776]
_cell_length_b [7.8227]
_cell_length_c [10.9618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [TbMgScS4]
_chemical_formula_sum '[Tb4 Mg4 Sc4 S16]'
_cell_volume [658.3586]
_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  0.0000  0.0000  1.0
  Mg  Mg1  4  0.0000  0.2500  0.6256  1.0
  Sc  Sc2  4  0.2500  0.2500  0.2500  1.0
  S  S3  8  0.0000  0.0204  0.2501  1.0
  S  S4  8  0.2465  0.2500  0.0129  1.0
]