data_ZrNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   4.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi3
_chemical_formula_sum   'Zr2 Ni6'
_cell_volume   105.45
_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  0.06  0.08  1.0
  Zr  Zr1  1  0.65  0.53  0.25  1.0
  Ni  Ni2  1  0.06  0.72  0.08  1.0
  Ni  Ni3  1  0.65  0.16  0.08  1.0
  Ni  Ni4  1  0.24  0.72  0.08  1.0
  Ni  Ni5  1  0.59  0.88  0.25  1.0
  Ni  Ni6  1  0.0  0.44  0.25  1.0
  Ni  Ni7  1  0.41  0.88  0.25  1.0

data_ZrNi3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.33
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrNi3
_chemical_formula_sum   'Zr2 Ni6'
_cell_volume   105.45
_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  0.08  0.33  0.23  1.0
  Ni  Ni1  2  0.08  0.08  0.58  1.0
  Ni  Ni2  2  0.08  0.27  0.58  1.0
  Ni  Ni3  2  0.08  0.67  0.14  1.0

Zr Zr Ni Ni Ni Ni Ni Ni