data_Zr3Ni2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.13
_cell_length_b   7.13
_cell_length_c   2.83
_cell_angle_alpha   97.61
_cell_angle_beta   97.61
_cell_angle_gamma   37.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Ni2
_chemical_formula_sum   'Zr3 Ni2'
_cell_volume   87.41
_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  0.93  0.0  0.12  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Zr  Zr4  1  0.16  0.0  0.68  1.0
  Ni  Ni0  1  0.71  0.0  0.56  1.0
  Ni  Ni1  1  0.38  0.0  0.24  1.0

data_Zr3Ni2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.62
_cell_length_c   7.13
_cell_angle_alpha   108.93
_cell_angle_beta   97.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Ni2
_chemical_formula_sum   'Zr3 Ni2'
_cell_volume   87.41
_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  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.32  0.0  0.84  1.0
  Zr  Zr2  1  0.88  0.0  0.07  1.0
  Ni  Ni3  1  0.44  0.0  0.29  1.0
  Ni  Ni4  1  0.76  0.0  0.62  1.0

Zr Zr Zr Ni Ni