data_[Tl1Cu7Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.0084]
_cell_length_b [7.5867]
_cell_length_c [7.6813]
_cell_angle_alpha [85.2219]
_cell_angle_beta [75.5225]
_cell_angle_gamma [74.7521]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlCu7Se4]
_chemical_formula_sum '[Tl1 Cu7 Se4]'
_cell_volume [218.1714]
_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  0.0061  0.9910  0.9904  1.0
  Cu  Cu1  1  0.2250  0.4419  0.1247  1.0
  Cu  Cu2  1  0.4118  0.6168  0.6445  1.0
  Cu  Cu3  1  0.6306  0.3996  0.3512  1.0
  Cu  Cu4  1  0.6336  0.1183  0.5474  1.0
  Cu  Cu5  1  0.7789  0.5447  0.8978  1.0
  Cu  Cu6  1  0.9950  0.3517  0.5998  1.0
  Cu  Cu7  1  0.9968  0.6442  0.3933  1.0
  Se  Se8  1  0.2481  0.1694  0.3294  1.0
  Se  Se9  1  0.3876  0.3259  0.8179  1.0
  Se  Se10  1  0.5628  0.6888  0.1852  1.0
  Se  Se11  1  0.7987  0.8117  0.6646  1.0
]