data_ZrNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   4.0
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi
_chemical_formula_sum   'Zr3 Ni3'
_cell_volume   96.0
_cell_formula_units_Z   3
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  0.0  0.0  0.66  1.0
  Zr  Zr4  1  0.41  0.0  0.24  1.0
  Zr  Zr5  1  0.0  0.0  0.83  1.0
  Ni  Ni0  1  0.41  0.0  0.41  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.41  0.0  0.07  1.0

data_ZrNi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.83
_cell_length_b   4.0
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrNi
_chemical_formula_sum   'Zr3 Ni3'
_cell_volume   96.0
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.66  1.0
  Zr  Zr1  1  0.0  0.0  0.83  1.0
  Zr  Zr2  1  0.41  0.0  0.24  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ni  Ni4  1  0.41  0.0  0.07  1.0
  Ni  Ni5  1  0.41  0.0  0.41  1.0

Zr Zr Zr Ni Ni Ni
Zr Zr Zr Ni Ni Ni 0 2 o o o 1 5 o o o 1 3 o o o 2 4 o o + 4 5 o o o 