data_Mn2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   105.02
_cell_angle_beta   105.02
_cell_angle_gamma   118.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2Ni
_chemical_formula_sum   'Mn4 Ni2'
_cell_volume   68.63
_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
  Mn  Mn0  1  0.01  0.72  0.29  1.0
  Mn  Mn1  1  0.28  0.01  0.29  1.0
  Mn  Mn2  1  0.46  0.72  0.0  1.0
  Mn  Mn3  1  0.72  0.01  0.0  1.0
  Ni  Ni4  1  0.0  0.0  0.43  1.0
  Ni  Ni5  1  0.0  0.0  0.14  1.0

data_Mn2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   105.02
_cell_angle_beta   105.02
_cell_angle_gamma   118.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2Ni
_chemical_formula_sum   'Mn4 Ni2'
_cell_volume   68.63
_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
  Mn  Mn0  1  0.01  0.28  0.29  1.0
  Mn  Mn1  1  0.28  0.57  0.29  1.0
  Mn  Mn2  1  0.28  0.99  0.0  1.0
  Mn  Mn3  1  0.54  0.28  0.0  1.0
  Ni  Ni4  1  0.14  0.14  0.14  1.0
  Ni  Ni5  1  0.43  0.43  0.43  1.0

Mn Mn Mn Mn Ni Ni