data_[Tl2Cu2S10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5938]
_cell_length_b [6.8614]
_cell_length_c [9.3659]
_cell_angle_alpha [99.4786]
_cell_angle_beta [108.4440]
_cell_angle_gamma [95.4959]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlCuS5]
_chemical_formula_sum '[Tl2 Cu2 S10]'
_cell_volume [391.5012]
_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
[
  Tl  Tl0  2  0.3918  0.7393  0.9724  1
  Cu  Cu1  1  0.0000  0.0000  0.0000  1
  Cu  Cu2  1  0.0000  0.5000  0.0000  1
  S  S3  2  0.1330  0.2497  0.9112  1
  S  S4  2  0.2170  0.1081  0.2606  1
  S  S5  2  0.3054  0.4947  0.3311  1
  S  S6  2  0.3922  0.4772  0.6365  1
  S  S7  2  0.4869  0.9353  0.7126  1
]