data_BaSiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   4.03
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   101.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSiMo2
_chemical_formula_sum   'Ba1 Si1 Mo2'
_cell_volume   95.18
_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  0.89  0.01  0.85  1.0
  Si  Si3  1  0.61  0.0  0.99  1.0
  Mo  Mo1  1  0.9  0.0  0.12  1.0
  Mo  Mo2  1  0.62  0.01  0.37  1.0

data_BaSiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   4.03
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   101.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSiMo2
_chemical_formula_sum   'Ba1 Si1 Mo2'
_cell_volume   95.18
_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  0.89  0.01  0.85  1.0
  Si  Si1  1  0.61  0.0  0.99  1.0
  Mo  Mo2  1  0.62  0.01  0.37  1.0
  Mo  Mo3  1  0.9  0.0  0.12  1.0

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