data_MnNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   3.94
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNi
_chemical_formula_sum   'Mn4 Ni4'
_cell_volume   95.6
_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
  Mn  Mn0  1  0.66  0.99  0.65  1.0
  Mn  Mn1  1  0.79  0.96  0.13  1.0
  Mn  Mn2  1  0.11  0.99  0.82  1.0
  Mn  Mn3  1  0.24  0.96  0.3  1.0
  Ni  Ni4  1  0.38  0.99  0.16  1.0
  Ni  Ni5  1  0.07  0.96  0.69  1.0
  Ni  Ni6  1  0.83  0.99  0.26  1.0
  Ni  Ni7  1  0.52  0.96  0.78  1.0

data_MnNi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.94
_cell_length_b   4.9
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MnNi
_chemical_formula_sum   'Mn4 Ni4'
_cell_volume   95.6
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.01  0.16  0.85  1.0
  Mn  Mn1  2  0.01  0.71  0.68  1.0
  Ni  Ni2  2  0.01  0.88  0.28  1.0
  Ni  Ni3  2  0.01  0.43  0.19  1.0

Mn Mn Mn Mn Ni Ni Ni Ni
Mn Mn Mn Mn Ni Ni Ni Ni 0 7 o o o 1 6 o o o 2 5 o o o 3 4 o o o 