data_Zr3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   147.05
_cell_angle_beta   65.64
_cell_angle_gamma   124.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Ni
_chemical_formula_sum   'Zr3 Ni1'
_cell_volume   80.97
_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  Zr1  1  0.61  0.96  0.28  1.0
  Zr  Zr2  1  0.61  0.0  0.19  1.0
  Zr  Zr3  1  0.0  0.82  0.9  1.0
  Ni  Ni0  1  0.0  0.0  0.13  1.0

data_Zr3Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.25
_cell_length_c   5.69
_cell_angle_alpha   117.51
_cell_angle_beta   106.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Ni
_chemical_formula_sum   'Zr3 Ni1'
_cell_volume   80.97
_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  0.19  0.19  0.8  1.0
  Zr  Zr1  1  0.28  0.32  0.93  1.0
  Zr  Zr2  1  0.9  0.08  0.08  1.0
  Ni  Ni3  1  0.13  0.13  0.13  1.0

Zr Zr Zr Ni