data_[Ca2Sn6Br4Cl12]
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
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7409]
_cell_length_b [8.2797]
_cell_length_c [6.3949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaSn3(BrCl3)2]
_chemical_formula_sum '[Ca2 Sn6 Br4 Cl12]'
_cell_volume [779.2239]
_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  2  0.0000  0.0000  0.5000  1
  Sn  Sn1  4  0.2500  0.2500  0.5000  1
  Sn  Sn2  2  0.0000  0.5000  0.0000  1
  Br  Br3  4  0.1738  0.5000  0.7807  1
  Cl  Cl4  8  0.0776  0.2436  0.2635  1
  Cl  Cl5  4  0.1640  0.0000  0.7248  1
]