data_Zr3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   5.64
_cell_length_c   10.06
_cell_angle_alpha   104.76
_cell_angle_beta   95.6
_cell_angle_gamma   100.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Ni
_chemical_formula_sum   'Zr6 Ni2'
_cell_volume   157.22
_cell_formula_units_Z   2
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  0.45  0.69  0.2  1.0
  Zr  Zr3  1  0.49  0.31  0.41  1.0
  Zr  Zr4  1  0.51  0.69  0.01  1.0
  Zr  Zr5  1  0.47  0.08  0.61  1.0
  Zr  Zr6  1  0.49  0.47  0.2  1.0
  Zr  Zr7  1  0.53  0.08  0.41  1.0
  Ni  Ni0  1  0.49  0.47  0.01  1.0
  Ni  Ni1  1  0.49  0.31  0.61  1.0

data_Zr3Ni
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.94
_cell_length_b   5.64
_cell_length_c   10.06
_cell_angle_alpha   104.76
_cell_angle_beta   95.6
_cell_angle_gamma   100.02
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zr3Ni
_chemical_formula_sum   'Zr6 Ni2'
_cell_volume   157.22
_cell_formula_units_Z   2
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  2  0.18  0.9  0.7  1.0
  Zr  Zr1  2  0.39  0.31  0.89  1.0
  Zr  Zr2  2  0.43  0.09  0.89  1.0
  Ni  Ni3  2  0.2  0.12  0.7  1.0

Zr Zr Zr Zr Zr Zr Ni Ni
Zr Zr Zr Zr Zr Zr Ni Ni 0 4 o o o 1 5 o o o 2 6 o o o 3 7 o o o 