data_[Ca1Cu1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [5.8909]
_cell_length_b [6.3190]
_cell_length_c [6.5775]
_cell_angle_alpha [108.6686]
_cell_angle_beta [92.1307]
_cell_angle_gamma [113.9812]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaCuCl6]
_chemical_formula_sum '[Ca1 Cu1 Cl6]'
_cell_volume [207.9447]
_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
[
  Ca  Ca0  1  0.5000  0.0000  0.5000  1
  Cu  Cu1  1  0.0000  0.0000  0.0000  1
  Cl  Cl2  2  0.2453  0.8423  0.0733  1
  Cl  Cl3  2  0.2481  0.1894  0.8082  1
  Cl  Cl4  2  0.2569  0.5123  0.4816  1
]