data_[Ca4Sn8Br24]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.6007]
_cell_length_b [14.0542]
_cell_length_c [7.5265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1624]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca(SnBr3)2]
_chemical_formula_sum '[Ca4 Sn8 Br24]'
_cell_volume [1544.4520]
_cell_formula_units_Z [4]
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  0.0000  0.0868  0.2500  1.0
  Sn  Sn1  8  0.2417  0.4074  0.0618  1.0
  Br  Br2  8  0.1175  0.0531  0.5643  1.0
  Br  Br3  8  0.1235  0.2272  0.1123  1.0
  Br  Br4  8  0.1423  0.4396  0.7613  1.0
]