data_ZnNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   6.17
_cell_angle_alpha   114.49
_cell_angle_beta   114.49
_cell_angle_gamma   42.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnNi2Br
_chemical_formula_sum   'Zn1 Ni2 Br1'
_cell_volume   66.79
_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  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.43  0.0  0.59  1.0
  Ni  Ni2  1  0.69  0.0  0.93  1.0
  Br  Br0  1  0.56  0.0  0.76  1.0

data_ZnNi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.22
_cell_length_c   5.86
_cell_angle_alpha   73.48
_cell_angle_beta   74.79
_cell_angle_gamma   68.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnNi2Br
_chemical_formula_sum   'Zn1 Ni2 Br1'
_cell_volume   66.79
_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  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.76  0.93  1.0
  Ni  Ni2  1  0.0  0.84  0.59  1.0
  Br  Br3  1  0.0  0.8  0.76  1.0

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