data_SrSiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   2.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSiMo2
_chemical_formula_sum   'Sr1 Si1 Mo2'
_cell_volume   74.68
_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
  Sr  Sr3  1  0.89  0.0  0.0  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.45  0.63  0.36  1.0
  Mo  Mo1  1  0.45  0.37  0.36  1.0

data_SrSiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   117.34
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSiMo2
_chemical_formula_sum   'Sr1 Si1 Mo2'
_cell_volume   74.68
_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
  Sr  Sr0  1  0.0  0.89  0.0  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.36  0.45  0.63  1.0
  Mo  Mo3  1  0.36  0.45  0.37  1.0

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