data_[Tl4Ga4Sn4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ga  1.8100  1.3000  0.7600
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9593]
_cell_length_b [14.5628]
_cell_length_c [11.3981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TlGaSnS3]
_chemical_formula_sum '[Tl4 Ga4 Sn4 S12]'
_cell_volume [657.1958]
_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
[
  Tl  Tl0  4  0.0000  0.2489  0.2500  1
  Ga  Ga1  4  0.0000  0.0435  0.7500  1
  Sn  Sn2  4  0.0000  0.5000  0.0000  1
  S  S3  8  0.0000  0.1287  0.5848  1
  S  S4  4  0.0000  0.4469  0.7500  1
]