data_[Tl1Cu7S4]
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 [P1]
_cell_length_a [3.8937]
_cell_length_b [7.3773]
_cell_length_c [7.4225]
_cell_angle_alpha [85.0012]
_cell_angle_beta [76.7792]
_cell_angle_gamma [75.2783]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlCu7S4]
_chemical_formula_sum '[Tl1 Cu7 S4]'
_cell_volume [200.6515]
_cell_formula_units_Z [1]
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  1  0.7643  0.4774  0.4946  1.0
  Cu  Cu1  1  0.0444  0.1686  0.1242  1.0
  Cu  Cu2  1  0.3187  0.8624  0.9104  1.0
  Cu  Cu3  1  0.4506  0.4157  0.0540  1.0
  Cu  Cu4  1  0.5134  0.9849  0.5684  1.0
  Cu  Cu5  1  0.7504  0.1106  0.8419  1.0
  Cu  Cu6  1  0.7637  0.8760  0.1779  1.0
  Cu  Cu7  1  0.9230  0.6214  0.9098  1.0
  S  S8  1  0.0279  0.8441  0.6745  1.0
  S  S9  1  0.1934  0.3116  0.8385  1.0
  S  S10  1  0.3614  0.6945  0.1769  1.0
  S  S11  1  0.4870  0.1609  0.3049  1.0
]