data_SiSn2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   139.81
_cell_angle_beta   124.46
_cell_angle_gamma   70.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiSn2Mo
_chemical_formula_sum   'Si1 Sn2 Mo1'
_cell_volume   76.99
_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  Si1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.0  0.46  0.27  1.0
  Sn  Sn3  1  0.82  0.0  0.04  1.0
  Mo  Mo0  1  0.0  0.0  0.31  1.0

data_SiSn2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   4.92
_cell_length_c   5.28
_cell_angle_alpha   117.77
_cell_angle_beta   110.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiSn2Mo
_chemical_formula_sum   'Si1 Sn2 Mo1'
_cell_volume   76.99
_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  0.0  0.0  1.0
  Sn  Sn1  1  0.0  0.04  0.23  1.0
  Sn  Sn2  1  0.54  0.8  0.8  1.0
  Mo  Mo3  1  0.0  0.31  0.31  1.0

Si Sn Sn Mo
Si Sn Sn Mo 0 2 - o o 0 1 o o o 2 3 + o o 