data_Ba2SiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.27
_cell_length_b   10.27
_cell_length_c   10.27
_cell_angle_alpha   21.82
_cell_angle_beta   21.82
_cell_angle_gamma   21.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SiMo
_chemical_formula_sum   'Ba2 Si1 Mo1'
_cell_volume   131.1
_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  0.56  1.0
  Ba  Ba1  1  0.0  0.0  0.51  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.03  1.0

data_Ba2SiMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.73
_cell_length_b   3.89
_cell_length_c   10.27
_cell_angle_alpha   90.0
_cell_angle_beta   102.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2SiMo
_chemical_formula_sum   'Ba4 Si2 Mo2'
_cell_volume   262.2
_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
  Ba  Ba0  2  -0.0  0.0  0.44  1.0
  Ba  Ba1  2  -0.0  0.0  0.49  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0
  Mo  Mo3  2  0.0  0.0  0.97  1.0

Ba Ba Si Mo
Ba Ba Si Mo 0 1 o o o 2 3 o o o 