data_[Ta1Cu1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Cu  1.9000  1.3500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3825]
_cell_length_b [7.0171]
_cell_length_c [7.1433]
_cell_angle_alpha [111.1009]
_cell_angle_beta [96.4361]
_cell_angle_gamma [116.7688]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TaCuCl6]
_chemical_formula_sum '[Ta1 Cu1 Cl6]'
_cell_volume [251.6294]
_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
[
  Ta  Ta0  1  0.0000  0.0000  0.0000  1.0
  Cu  Cu1  1  0.5000  0.5000  0.0000  1.0
  Cl  Cl2  2  0.0252  0.3667  0.1769  1.0
  Cl  Cl3  2  0.2216  0.1393  0.7690  1.0
  Cl  Cl4  2  0.3760  0.1526  0.2516  1.0
]