data_[Cu2Re1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Re  1.9000  1.3500  0.7125
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [6.2803]
_cell_length_b [6.2803]
_cell_length_c [17.6805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Cu2ReCl6]
_chemical_formula_sum '[Cu2 Re1 Cl6]'
_cell_volume [603.9233]
_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
[
  Cu  Cu0  2  0.3333  0.6667  0.5000  1
  Re  Re1  1  0.0000  0.0000  0.5000  1
  Cl  Cl2  6  0.0000  0.3145  0.4242  1
]