data_[Y4Zr4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Zr  1.3300  1.5500  0.8600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.1635]
_cell_length_b [3.5591]
_cell_length_c [15.7564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0981]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [YZrBr]
_chemical_formula_sum '[Y4 Zr4 Br4]'
_cell_volume [343.6778]
_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
[
  Y  Y0  2  0.0175  0.5000  0.9683  1
  Y  Y1  2  0.4857  0.5000  0.4647  1
  Zr  Zr2  2  0.2727  0.0000  0.2944  1
  Zr  Zr3  2  0.3967  0.5000  0.1397  1
  Br  Br4  2  0.3157  0.5000  0.8389  1
  Br  Br5  2  0.3542  0.0000  0.5937  1
]