data_[Zr4Te4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Te  2.1000  1.4000  1.2933
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0389]
_cell_length_b [7.5977]
_cell_length_c [6.5985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZrTeBr]
_chemical_formula_sum '[Zr4 Te4 Br4]'
_cell_volume [370.6929]
_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  0.4932  0.1299  0.2199  1
  Te  Te1  4  0.2351  0.1212  0.7801  1
  Br  Br2  4  0.2802  0.6217  0.8191  1
]