data_Sn3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   141.09
_cell_angle_beta   125.28
_cell_angle_gamma   69.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn3Mo
_chemical_formula_sum   'Sn3 Mo1'
_cell_volume   88.03
_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
  Sn  Sn1  1  0.0  0.57  0.39  1.0
  Sn  Sn2  1  0.86  0.0  0.22  1.0
  Sn  Sn3  1  0.0  0.0  0.6  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0

data_Sn3Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   5.14
_cell_length_c   5.59
_cell_angle_alpha   117.36
_cell_angle_beta   109.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn3Mo
_chemical_formula_sum   'Sn3 Mo1'
_cell_volume   88.03
_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
  Sn  Sn0  1  0.0  0.22  0.35  1.0
  Sn  Sn1  1  0.0  0.6  0.6  1.0
  Sn  Sn2  1  0.43  0.82  0.82  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

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