data_MnNb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   138.64
_cell_angle_beta   138.64
_cell_angle_gamma   59.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNb3
_chemical_formula_sum   'Mn1 Nb3'
_cell_volume   67.21
_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
  Nb  Nb1  1  0.9  0.0  0.33  1.0
  Nb  Nb2  1  0.0  0.0  0.66  1.0
  Nb  Nb3  1  0.0  0.9  0.33  1.0

data_MnNb3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   119.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnNb3
_chemical_formula_sum   'Mn2 Nb6'
_cell_volume   134.41
_cell_formula_units_Z   2
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  2  0.0  0.0  0.0  1.0
  Nb  Nb1  4  0.38  0.05  0.43  1.0
  Nb  Nb2  2  0.16  0.5  0.66  1.0

Mn Nb Nb Nb