data_MnZn2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   3.41
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZn2Ni
_chemical_formula_sum   'Mn1 Zn2 Ni1'
_cell_volume   53.06
_cell_formula_units_Z   1
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
  Mn  Mn0  1  0.0  0.0  0.88  1.0
  Zn  Zn2  1  0.0  0.0  0.51  1.0
  Zn  Zn3  1  0.39  0.71  0.43  1.0
  Ni  Ni1  1  0.39  0.71  0.14  1.0

data_MnZn2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   3.41
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZn2Ni
_chemical_formula_sum   'Mn1 Zn2 Ni1'
_cell_volume   53.06
_cell_formula_units_Z   1
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
  Mn  Mn0  1  0.0  0.0  0.88  1.0
  Zn  Zn1  1  0.0  0.0  0.51  1.0
  Zn  Zn2  1  0.39  0.71  0.43  1.0
  Ni  Ni3  1  0.39  0.71  0.14  1.0

Mn Zn Zn Ni
Mn Zn Zn Ni 0 3 - - + 0 3 o - + 0 1 o o o 1 2 o - o 2 3 o o o 