data_[Zr1Si1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Si  1.9000  1.1000  0.5400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.9327]
_cell_length_b [3.7468]
_cell_length_c [7.8916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9423]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ZrSiBr2]
_chemical_formula_sum '[Zr1 Si1 Br2]'
_cell_volume [115.6574]
_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  0.3900  0.5000  0.3473  1
  Si  Si1  1  0.9059  0.0000  0.3912  1
  Br  Br2  1  0.1544  0.0000  0.0884  1
  Br  Br3  1  0.5497  0.5000  0.6731  1
]