data_[Ca4Zn8Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5178]
_cell_length_b [12.4539]
_cell_length_c [7.1552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca(ZnBr3)2]
_chemical_formula_sum '[Ca4 Zn8 Br24]'
_cell_volume [1178.6922]
_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  0.1134  0.2500  1
  Zn  Zn1  8  0.1927  0.4223  0.2984  1
  Br  Br2  8  0.1180  0.0757  0.6379  1
  Br  Br3  8  0.1315  0.2624  0.1214  1
  Br  Br4  8  0.1356  0.4198  0.6015  1
]