data_[Zr1Ta1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ta  1.5000  1.4500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.0762]
_cell_length_b [4.6746]
_cell_length_c [6.0361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [ZrTaBr2]
_chemical_formula_sum '[Zr1 Ta1 Br2]'
_cell_volume [86.7992]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.5000  1
  Ta  Ta1  1  0.5000  0.5000  0.0000  1
  Br  Br2  1  0.0000  0.0000  0.0000  1
  Br  Br3  1  0.5000  0.0000  0.5000  1
]