data_Zr2Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   2.68
_cell_angle_alpha   97.61
_cell_angle_beta   97.61
_cell_angle_gamma   37.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ni3
_chemical_formula_sum   'Zr2 Ni3'
_cell_volume   73.76
_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  Zr3  1  0.49  0.0  0.06  1.0
  Zr  Zr4  1  0.87  0.0  0.59  1.0
  Ni  Ni0  1  0.12  0.0  0.53  1.0
  Ni  Ni1  1  0.25  0.0  0.12  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0

data_Zr2Ni3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   4.37
_cell_length_c   6.73
_cell_angle_alpha   108.93
_cell_angle_beta   97.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ni3
_chemical_formula_sum   'Zr2 Ni3'
_cell_volume   73.76
_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  0.41  0.0  0.13  1.0
  Zr  Zr1  1  0.94  0.0  0.51  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.47  0.0  0.88  1.0
  Ni  Ni4  1  0.88  0.0  0.75  1.0

Zr Zr Ni Ni Ni