data_SrTi2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   6.65
_cell_angle_alpha   92.94
_cell_angle_beta   92.94
_cell_angle_gamma   39.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTi2Mo
_chemical_formula_sum   'Sr1 Ti2 Mo1'
_cell_volume   95.14
_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  Sr1  1  0.65  0.0  0.74  1.0
  Ti  Ti2  1  0.55  0.0  0.99  1.0
  Ti  Ti3  1  0.97  0.0  0.87  1.0
  Mo  Mo0  1  0.34  0.0  1.0  1.0

data_SrTi2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.76
_cell_length_c   6.65
_cell_angle_alpha   92.94
_cell_angle_beta   90.0
_cell_angle_gamma   109.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTi2Mo
_chemical_formula_sum   'Sr1 Ti2 Mo1'
_cell_volume   95.14
_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  0.35  0.26  1.0
  Ti  Ti1  1  0.0  0.03  0.13  1.0
  Ti  Ti2  1  0.0  0.45  0.01  1.0
  Mo  Mo3  1  0.0  0.66  0.0  1.0

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