data_SiTeMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.73
_cell_angle_alpha   105.91
_cell_angle_beta   105.91
_cell_angle_gamma   40.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiTeMo2
_chemical_formula_sum   'Si1 Te1 Mo2'
_cell_volume   67.5
_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
  Si  Si2  1  0.85  0.0  0.89  1.0
  Te  Te3  1  0.18  0.0  0.55  1.0
  Mo  Mo0  1  0.67  0.0  0.42  1.0
  Mo  Mo1  1  0.43  0.0  0.46  1.0

data_SiTeMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.73
_cell_length_c   4.81
_cell_angle_alpha   105.91
_cell_angle_beta   110.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiTeMo2
_chemical_formula_sum   'Si1 Te1 Mo2'
_cell_volume   67.5
_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
  Si  Si0  1  0.0  0.89  0.85  1.0
  Te  Te1  1  0.0  0.55  0.18  1.0
  Mo  Mo2  1  0.0  0.42  0.67  1.0
  Mo  Mo3  1  0.0  0.46  0.43  1.0

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