data_ZrBi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   4.87
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   98.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBi2Br
_chemical_formula_sum   'Zr1 Bi2 Br1'
_cell_volume   109.45
_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  0.75  0.43  0.76  1.0
  Bi  Bi0  1  0.06  0.0  0.4  1.0
  Bi  Bi1  1  0.24  0.43  0.7  1.0
  Br  Br2  1  0.65  0.0  0.48  1.0

data_ZrBi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.87
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   98.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBi2Br
_chemical_formula_sum   'Zr1 Bi2 Br1'
_cell_volume   109.45
_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  0.75  0.43  0.76  1.0
  Bi  Bi1  1  0.06  0.0  0.4  1.0
  Bi  Bi2  1  0.24  0.43  0.7  1.0
  Br  Br3  1  0.65  0.0  0.48  1.0

Zr Bi Bi Br