data_Ba2SbMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   3.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SbMo
_chemical_formula_sum   'Ba2 Sb1 Mo1'
_cell_volume   136.2
_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  0.86  0.57  0.88  1.0
  Ba  Ba1  1  0.86  0.43  0.88  1.0
  Sb  Sb3  1  0.72  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0

data_Ba2SbMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   105.22
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SbMo
_chemical_formula_sum   'Ba2 Sb1 Mo1'
_cell_volume   136.2
_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  0.88  0.86  0.43  1.0
  Ba  Ba1  1  0.88  0.86  0.57  1.0
  Sb  Sb2  1  -0.0  0.72  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

Ba Ba Sb Mo
Ba Ba Sb Mo 0 1 o o o 2 3 + o o 