data_[Ca1Sn1Pb2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8575]
_cell_length_b [9.0369]
_cell_length_c [7.2036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2203]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaSn(PbBr4)2]
_chemical_formula_sum '[Ca1 Sn1 Pb2 Br8]'
_cell_volume [446.4048]
_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  0.0000  0.0000  0.0000  1.0
  Sn  Sn1  1  0.0000  0.5000  0.0000  1.0
  Pb  Pb2  2  0.5000  0.2477  0.5000  1.0
  Br  Br3  4  0.2306  0.2442  0.1565  1.0
  Br  Br4  2  0.2537  0.0000  0.6698  1.0
  Br  Br5  2  0.2580  0.5000  0.6634  1.0
]