data_[Ca2Cu1Pb1Cl8]
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
  Pb  2.3300  1.8000  1.1225
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.2736]
_cell_length_b [8.1515]
_cell_length_c [6.6486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8035]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2CuPbCl8]
_chemical_formula_sum '[Ca2 Cu1 Pb1 Cl8]'
_cell_volume [339.5985]
_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  2  0.5000  0.2334  0.5000  1.0
  Cu  Cu1  1  0.0000  0.0000  0.0000  1.0
  Pb  Pb2  1  0.0000  0.5000  0.0000  1.0
  Cl  Cl3  4  0.2154  0.2060  0.1513  1.0
  Cl  Cl4  2  0.2675  0.0000  0.6638  1.0
  Cl  Cl5  2  0.2939  0.5000  0.6671  1.0
]