data_Zr2NiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   141.0
_cell_angle_beta   141.0
_cell_angle_gamma   56.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiBr
_chemical_formula_sum   'Zr2 Ni1 Br1'
_cell_volume   76.86
_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  Zr2  1  0.94  0.0  0.56  1.0
  Zr  Zr3  1  0.0  0.0  0.12  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.94  0.56  1.0

data_Zr2NiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   5.81
_cell_angle_alpha   109.5
_cell_angle_beta   109.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiBr
_chemical_formula_sum   'Zr2 Ni1 Br1'
_cell_volume   76.86
_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  0.44  0.0  0.38  1.0
  Zr  Zr1  1  0.88  0.0  0.88  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.38  0.94  0.38  1.0

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