data_ZrSbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18
_cell_length_b   3.79
_cell_length_c   7.85
_cell_angle_alpha   90.0
_cell_angle_beta   102.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSbBr2
_chemical_formula_sum   'Zr1 Sb1 Br2'
_cell_volume   121.11
_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  0.5  0.0  0.49  1.0
  Sb  Sb2  1  0.41  0.89  0.34  1.0
  Br  Br0  1  0.44  0.89  0.43  1.0
  Br  Br1  1  0.5  0.0  0.22  1.0

data_ZrSbBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   4.18
_cell_length_c   7.85
_cell_angle_alpha   102.76
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSbBr2
_chemical_formula_sum   'Zr1 Sb1 Br2'
_cell_volume   121.11
_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  0.5  0.51  1.0
  Sb  Sb1  1  0.11  0.59  0.66  1.0
  Br  Br2  1  0.0  0.5  0.78  1.0
  Br  Br3  1  0.11  0.56  0.57  1.0

Zr Sb Br Br
Zr Sb Br Br 0 2 o - o 1 2 o o o 1 3 o + o 