data_ZrMnNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   119.99
_cell_angle_beta   119.84
_cell_angle_gamma   90.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMnNi
_chemical_formula_sum   'Zr2 Mn2 Ni2'
_cell_volume   88.82
_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  0.5  0.25  0.11  1.0
  Zr  Zr1  1  0.0  0.25  0.43  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.0  0.51  0.0  1.0
  Ni  Ni4  1  0.25  0.25  0.77  1.0
  Ni  Ni5  1  0.75  0.25  0.77  1.0

data_ZrMnNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   60.16
_cell_angle_beta   59.99
_cell_angle_gamma   59.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMnNi
_chemical_formula_sum   'Zr2 Mn2 Ni2'
_cell_volume   88.82
_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  0.75  0.15  0.5  1.0
  Zr  Zr1  1  0.75  0.83  0.0  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.49  0.51  0.0  1.0
  Ni  Ni4  1  0.75  0.49  0.25  1.0
  Ni  Ni5  1  0.75  0.49  0.75  1.0

Zr Zr Mn Mn Ni Ni
Zr Zr Mn Mn Ni Ni 0 4 o o - 1 4 o o o 1 2 o o o 2 5 - o - 3 5 - o - 