data_ZnNiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   6.61
_cell_angle_alpha   105.78
_cell_angle_beta   105.78
_cell_angle_gamma   56.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnNiBr2
_chemical_formula_sum   'Zn1 Ni1 Br2'
_cell_volume   81.0
_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
  Zn  Zn3  1  0.45  0.0  0.14  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.64  0.0  0.36  1.0
  Br  Br1  1  0.26  0.0  0.93  1.0

data_ZnNiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   3.94
_cell_length_c   6.61
_cell_angle_alpha   105.78
_cell_angle_beta   90.0
_cell_angle_gamma   118.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnNiBr2
_chemical_formula_sum   'Zn1 Ni1 Br2'
_cell_volume   81.0
_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
  Zn  Zn0  1  0.0  0.55  0.86  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.36  0.64  1.0
  Br  Br3  1  0.0  0.74  0.07  1.0

Zn Ni Br Br
Zn Ni Br Br 0 3 o o - 0 2 o o o 1 3 o o - 