data_Mn3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.4
_cell_length_b   7.4
_cell_length_c   7.4
_cell_angle_alpha   152.57
_cell_angle_beta   152.57
_cell_angle_gamma   39.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Ni
_chemical_formula_sum   'Mn6 Ni2'
_cell_volume   85.79
_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  0.0  0.75  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.8  1.0
  Mn  Mn2  1  0.0  0.0  0.14  1.0
  Mn  Mn3  1  0.0  0.75  0.49  1.0
  Mn  Mn4  1  0.75  0.0  0.49  1.0
  Mn  Mn5  1  0.75  0.0  0.0  1.0
  Ni  Ni6  1  0.0  0.0  0.24  1.0
  Ni  Ni7  1  0.0  0.0  0.7  1.0

data_Mn3Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   7.4
_cell_angle_alpha   90.0
_cell_angle_beta   109.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn3Ni
_chemical_formula_sum   'Mn12 Ni4'
_cell_volume   171.57
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.38  0.38  0.75  1.0
  Mn  Mn1  4  0.38  0.62  0.27  1.0
  Mn  Mn2  2  0.0  0.0  0.2  1.0
  Mn  Mn3  2  0.0  0.0  0.86  1.0
  Ni  Ni4  2  0.0  0.0  0.3  1.0
  Ni  Ni5  2  0.0  0.0  0.76  1.0

Mn Mn Mn Mn Mn Mn Ni Ni