data_ZrNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.98
_cell_length_b   8.98
_cell_length_c   8.98
_cell_angle_alpha   163.17
_cell_angle_beta   34.05
_cell_angle_gamma   150.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi3
_chemical_formula_sum   'Zr2 Ni6'
_cell_volume   102.91
_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  Zr6  1  0.32  0.15  0.76  1.0
  Zr  Zr7  1  0.32  0.85  0.76  1.0
  Ni  Ni0  1  0.0  0.88  0.0  1.0
  Ni  Ni1  1  0.0  0.59  0.0  1.0
  Ni  Ni2  1  0.0  0.29  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ni  Ni4  1  0.0  0.15  0.04  1.0
  Ni  Ni5  1  0.32  0.44  0.76  1.0

data_ZrNi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.63
_cell_length_b   4.56
_cell_length_c   8.98
_cell_angle_alpha   104.69
_cell_angle_beta   98.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi3
_chemical_formula_sum   'Zr2 Ni6'
_cell_volume   102.91
_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  0.54  0.09  0.78  1.0
  Zr  Zr1  1  0.83  0.39  0.07  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.13  0.68  0.37  1.0
  Ni  Ni4  1  0.15  0.11  0.11  1.0
  Ni  Ni5  1  0.29  0.29  0.29  1.0
  Ni  Ni6  1  0.59  0.59  0.59  1.0
  Ni  Ni7  1  0.88  0.88  0.88  1.0

Zr Zr Ni Ni Ni Ni Ni Ni