data_[Ta4Tl4Ag4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5115]
_cell_length_b [15.0376]
_cell_length_c [10.0158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TaTlAgS3]
_chemical_formula_sum '[Ta4 Tl4 Ag4 S12]'
_cell_volume [528.8789]
_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
[
  Ta  Ta0  4  0.0000  0.0000  0.0000  1
  Tl  Tl1  4  0.0000  0.2752  0.7500  1
  Ag  Ag2  4  0.0000  0.4180  0.2500  1
  S  S3  8  0.0000  0.3818  0.0147  1
  S  S4  4  0.0000  0.0510  0.2500  1
]