data_[Tl1Cu1Se1Cl6]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7035]
_cell_length_b [6.9147]
_cell_length_c [7.3556]
_cell_angle_alpha [63.0372]
_cell_angle_beta [78.6278]
_cell_angle_gamma [63.7491]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlCuSeCl6]
_chemical_formula_sum '[Tl1 Cu1 Se1 Cl6]'
_cell_volume [272.5467]
_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  0.8948  0.1908  0.1604  1.0
  Cu  Cu1  1  0.2333  0.3447  0.3990  1.0
  Se  Se2  1  0.6864  0.6390  0.5117  1.0
  Cl  Cl3  1  0.4182  0.0505  0.2940  1.0
  Cl  Cl4  1  0.4719  0.5854  0.7927  1.0
  Cl  Cl5  1  0.4959  0.4827  0.3693  1.0
  Cl  Cl6  1  0.8597  0.8010  0.6161  1.0
  Cl  Cl7  1  0.9450  0.6664  0.1863  1.0
  Cl  Cl8  1  0.9945  0.2397  0.6705  1.0
]