data_ZrNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   9.38
_cell_angle_alpha   127.36
_cell_angle_beta   127.36
_cell_angle_gamma   25.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi
_chemical_formula_sum   'Zr4 Ni4'
_cell_volume   128.0
_cell_formula_units_Z   4
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  Zr4  1  0.79  0.0  0.84  1.0
  Zr  Zr5  1  0.89  0.0  0.92  1.0
  Zr  Zr6  1  0.6  0.0  0.42  1.0
  Zr  Zr7  1  0.7  0.0  0.51  1.0
  Ni  Ni0  1  0.14  0.0  0.59  1.0
  Ni  Ni1  1  0.24  0.0  0.67  1.0
  Ni  Ni2  1  0.35  0.0  0.75  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_ZrNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   6.32
_cell_length_c   7.48
_cell_angle_alpha   85.15
_cell_angle_beta   79.11
_cell_angle_gamma   77.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi
_chemical_formula_sum   'Zr4 Ni4'
_cell_volume   128.0
_cell_formula_units_Z   4
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  0.17  0.42  1.0
  Zr  Zr1  1  0.0  0.2  0.51  1.0
  Zr  Zr2  1  0.0  0.95  0.84  1.0
  Zr  Zr3  1  0.0  0.98  0.92  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.0  0.55  0.59  1.0
  Ni  Ni6  1  0.0  0.57  0.67  1.0
  Ni  Ni7  1  0.0  0.6  0.75  1.0

Zr Zr Zr Zr Ni Ni Ni Ni
Zr Zr Zr Zr Ni Ni Ni Ni 0 1 o o o 1 7 + o + 2 3 o o o 4 5 o o o 5 6 o o o 