data_Ti2Si6Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   6.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Si6Mo
_chemical_formula_sum   'Ti2 Si6 Mo1'
_cell_volume   125.53
_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
  Ti  Ti0  1  0.18  0.05  0.34  1.0
  Ti  Ti1  1  0.18  0.95  0.17  1.0
  Si  Si2  1  0.36  0.64  0.0  1.0
  Si  Si3  1  0.47  0.66  0.35  1.0
  Si  Si4  1  0.24  0.66  0.17  1.0
  Si  Si5  1  0.36  0.36  0.0  1.0
  Si  Si6  1  0.24  0.34  0.35  1.0
  Si  Si7  1  0.47  0.34  0.17  1.0
  Mo  Mo8  1  0.0  0.0  0.0  1.0

data_Ti2Si6Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.71
_cell_length_b   4.72
_cell_length_c   6.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Si6Mo
_chemical_formula_sum   'Ti2 Si6 Mo1'
_cell_volume   125.53
_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
  Ti  Ti0  1  0.05  0.22  0.17  1.0
  Ti  Ti1  1  0.95  0.13  0.34  1.0
  Si  Si2  1  0.34  0.59  0.17  1.0
  Si  Si3  1  0.34  0.81  0.35  1.0
  Si  Si4  1  0.36  0.71  0.0  1.0
  Si  Si5  1  0.64  0.0  0.0  1.0
  Si  Si6  1  0.66  0.13  0.17  1.0
  Si  Si7  1  0.66  0.9  0.35  1.0
  Mo  Mo8  1  0.0  0.0  0.0  1.0

Ti Ti Si Si Si Si Si Si Mo