data_MnZn2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   128.06
_cell_angle_beta   128.06
_cell_angle_gamma   76.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZn2Ni
_chemical_formula_sum   'Mn1 Zn2 Ni1'
_cell_volume   51.98
_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  0.0  1.0
  Zn  Zn2  1  0.0  0.0  0.47  1.0
  Zn  Zn3  1  0.0  0.94  0.74  1.0
  Ni  Ni1  1  0.94  0.0  0.74  1.0

data_MnZn2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   4.42
_cell_angle_alpha   115.97
_cell_angle_beta   115.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZn2Ni
_chemical_formula_sum   'Mn1 Zn2 Ni1'
_cell_volume   51.98
_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  0.0  1.0
  Zn  Zn1  1  0.2  0.94  0.2  1.0
  Zn  Zn2  1  0.53  0.0  0.53  1.0
  Ni  Ni3  1  0.26  0.0  0.2  1.0

Mn Zn Zn Ni