data_[Ba1Ca2Cu1Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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/m]
_cell_length_a [6.4347]
_cell_length_b [8.3994]
_cell_length_c [6.6795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0198]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaCa2CuCl8]
_chemical_formula_sum '[Ba1 Ca2 Cu1 Cl8]'
_cell_volume [360.1201]
_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
[
  Ba  Ba0  1  0.0000  0.5000  0.0000  1.0
  Ca  Ca1  2  0.5000  0.2281  0.5000  1.0
  Cu  Cu2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  4  0.2139  0.1964  0.1580  1.0
  Cl  Cl4  2  0.2757  0.0000  0.6669  1.0
  Cl  Cl5  2  0.3027  0.5000  0.6547  1.0
]