data_[Zr4Ti4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0344]
_cell_length_b [3.4709]
_cell_length_c [9.7971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrTiBr3]
_chemical_formula_sum '[Zr4 Ti4 Br12]'
_cell_volume [567.4933]
_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
[
  Zr  Zr0  4  0.0875  0.5000  0.9575  1.0
  Ti  Ti1  4  0.0595  0.0000  0.1875  1.0
  Br  Br2  4  0.0659  0.0000  0.7304  1.0
  Br  Br3  4  0.1271  0.5000  0.3986  1.0
  Br  Br4  4  0.1975  0.0000  0.1424  1.0
]