data_[Ca4Cu2Cl12]
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 [P2_1/c]
_cell_length_a [6.5375]
_cell_length_b [7.1613]
_cell_length_c [11.0459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2CuCl6]
_chemical_formula_sum '[Ca4 Cu2 Cl12]'
_cell_volume [461.1460]
_cell_formula_units_Z [2]
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  4  0.1666  0.1140  0.7226  1.0
  Cu  Cu1  2  0.5000  0.0000  0.5000  1.0
  Cl  Cl2  4  0.1651  0.1614  0.4549  1.0
  Cl  Cl3  4  0.2044  0.6623  0.3973  1.0
  Cl  Cl4  4  0.4530  0.0686  0.2860  1.0
]