data_[Ta2Tl2S4]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.8369]
_cell_length_b [3.3683]
_cell_length_c [9.6518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4503]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TaTlS2]
_chemical_formula_sum '[Ta2 Tl2 S4]'
_cell_volume [185.2976]
_cell_formula_units_Z [2]
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  2  0.1798  0.0000  0.6159  1.0
  Tl  Tl1  2  0.1708  0.5000  0.1159  1.0
  S  S2  2  0.0715  0.5000  0.7807  1.0
  S  S3  2  0.2881  0.5000  0.4511  1.0
]