data_Sr2TiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   6.17
_cell_angle_alpha   138.42
_cell_angle_beta   138.42
_cell_angle_gamma   60.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TiMo
_chemical_formula_sum   'Sr2 Ti1 Mo1'
_cell_volume   102.17
_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  0.0  0.19  0.67  1.0
  Sr  Sr2  1  0.19  0.0  0.67  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.0  0.0  0.33  1.0

data_Sr2TiMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   120.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2TiMo
_chemical_formula_sum   'Sr4 Ti2 Mo2'
_cell_volume   204.34
_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
  Sr  Sr0  4  0.41  0.41  0.48  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Mo  Mo2  2  0.0  0.0  0.33  1.0

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