data_MnNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   4.31
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   101.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNb
_chemical_formula_sum   'Mn2 Nb2'
_cell_volume   58.21
_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  0.9  0.23  0.21  1.0
  Mn  Mn1  1  0.92  0.08  0.66  1.0
  Nb  Nb2  1  0.8  0.08  0.16  1.0
  Nb  Nb3  1  0.03  0.23  0.71  1.0

data_MnNb
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.77
_cell_length_b   4.31
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   101.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MnNb
_chemical_formula_sum   'Mn2 Nb2'
_cell_volume   58.21
_cell_formula_units_Z   2
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  0.49  0.08  0.77  1.0
  Nb  Nb1  2  0.39  0.92  0.72  1.0

Mn Mn Nb Nb