data_ZrNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   2.75
_cell_angle_alpha   97.61
_cell_angle_beta   97.61
_cell_angle_gamma   80.92
_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  0.64  0.75  0.0  1.0
  Zr  Zr5  1  0.2  0.0  0.68  1.0
  Zr  Zr6  1  0.64  0.25  0.0  1.0
  Zr  Zr7  1  0.87  0.0  0.03  1.0
  Ni  Ni0  1  0.03  0.75  0.36  1.0
  Ni  Ni1  1  0.47  0.0  0.68  1.0
  Ni  Ni2  1  0.6  0.0  0.03  1.0
  Ni  Ni3  1  0.03  0.25  0.36  1.0

data_ZrNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   6.93
_cell_length_c   6.93
_cell_angle_alpha   80.92
_cell_angle_beta   82.39
_cell_angle_gamma   82.39
_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  -0.0  0.36  0.25  1.0
  Zr  Zr1  1  -0.0  0.36  0.75  1.0
  Zr  Zr2  1  0.03  0.13  0.0  1.0
  Zr  Zr3  1  0.68  0.8  0.0  1.0
  Ni  Ni4  1  0.03  0.4  0.0  1.0
  Ni  Ni5  1  0.36  0.97  0.25  1.0
  Ni  Ni6  1  0.36  0.97  0.75  1.0
  Ni  Ni7  1  0.68  0.53  0.0  1.0

Zr Zr Zr Zr Ni Ni Ni Ni