data_Zr2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   99.59
_cell_angle_beta   99.59
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ni
_chemical_formula_sum   'Zr4 Ni2'
_cell_volume   110.34
_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  0.71  0.0  0.42  1.0
  Zr  Zr3  1  0.71  0.04  0.42  1.0
  Zr  Zr4  1  0.0  0.0  0.0  1.0
  Zr  Zr5  1  0.71  0.96  0.42  1.0
  Ni  Ni0  1  0.57  0.48  0.0  1.0
  Ni  Ni1  1  0.57  0.52  0.0  1.0

data_Zr2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   80.41
_cell_angle_beta   70.53
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ni
_chemical_formula_sum   'Zr4 Ni2'
_cell_volume   110.34
_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  Zr0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.71  0.58  1.0
  Zr  Zr2  1  0.04  0.67  0.58  1.0
  Zr  Zr3  1  0.96  0.75  0.58  1.0
  Ni  Ni4  1  0.48  0.08  -0.0  1.0
  Ni  Ni5  1  0.52  0.05  -0.0  1.0

Zr Zr Zr Zr Ni Ni