data_ZrB2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.68
_cell_length_b   7.68
_cell_length_c   3.56
_cell_angle_alpha   95.55
_cell_angle_beta   95.55
_cell_angle_gamma   23.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrB2Br
_chemical_formula_sum   'Zr1 B2 Br1'
_cell_volume   83.58
_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  Zr3  1  0.99  0.0  0.87  1.0
  B  B0  1  0.41  0.0  0.79  1.0
  B  B1  1  0.55  0.0  0.75  1.0
  Br  Br2  1  0.76  0.0  0.43  1.0

data_ZrB2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.56
_cell_length_c   7.68
_cell_angle_alpha   95.55
_cell_angle_beta   101.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrB2Br
_chemical_formula_sum   'Zr1 B2 Br1'
_cell_volume   83.58
_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  0.0  0.87  0.99  1.0
  B  B1  1  0.0  0.75  0.55  1.0
  B  B2  1  0.0  0.79  0.41  1.0
  Br  Br3  1  0.0  0.43  0.76  1.0

Zr B B Br