data_BaMn2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   145.24
_cell_angle_beta   118.97
_cell_angle_gamma   72.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMn2Nb
_chemical_formula_sum   'Ba1 Mn2 Nb1'
_cell_volume   75.75
_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
  Ba  Ba0  1  0.0  0.0  0.34  1.0
  Mn  Mn1  1  0.6  0.0  0.95  1.0
  Mn  Mn2  1  0.0  0.72  0.39  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0

data_BaMn2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   61.03
_cell_angle_beta   72.62
_cell_angle_gamma   72.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMn2Nb
_chemical_formula_sum   'Ba1 Mn2 Nb1'
_cell_volume   75.75
_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
  Ba  Ba0  1  0.0  0.0  0.34  1.0
  Mn  Mn1  1  0.0  0.4  0.95  1.0
  Mn  Mn2  1  0.72  0.0  0.67  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0

Ba Mn Mn Nb
Ba Mn Mn Nb 0 2 o - o 0 3 o o o 0 1 - o - 1 3 + o + 2 3 o + + 