data_ZrNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   7.11
_cell_angle_alpha   143.13
_cell_angle_beta   143.13
_cell_angle_gamma   53.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi
_chemical_formula_sum   'Zr4 Ni4'
_cell_volume   128.63
_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  0.0  0.25  0.77  1.0
  Zr  Zr5  1  0.25  0.0  0.59  1.0
  Zr  Zr6  1  0.0  0.0  0.54  1.0
  Zr  Zr7  1  0.25  0.0  0.77  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.25  0.59  1.0
  Ni  Ni2  1  0.0  0.0  0.18  1.0
  Ni  Ni3  1  0.0  0.0  0.36  1.0

data_ZrNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   7.11
_cell_angle_alpha   108.43
_cell_angle_beta   108.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi
_chemical_formula_sum   'Zr4 Ni4'
_cell_volume   128.63
_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  0.23  0.0  0.48  1.0
  Zr  Zr1  1  0.41  0.0  0.66  1.0
  Zr  Zr2  1  0.46  0.0  0.46  1.0
  Zr  Zr3  1  0.48  0.25  0.48  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.64  0.0  0.64  1.0
  Ni  Ni6  1  0.66  0.25  0.66  1.0
  Ni  Ni7  1  0.82  0.0  0.82  1.0

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