data_Sn2HgMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   131.78
_cell_angle_beta   131.78
_cell_angle_gamma   70.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2HgMo
_chemical_formula_sum   'Sn2 Hg1 Mo1'
_cell_volume   85.83
_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  Sn2  1  0.21  0.0  0.2  1.0
  Sn  Sn3  1  0.0  0.21  0.2  1.0
  Hg  Hg0  1  0.0  0.0  0.41  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0

data_Sn2HgMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   125.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sn2HgMo
_chemical_formula_sum   'Sn4 Hg2 Mo2'
_cell_volume   171.67
_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
  Sn  Sn0  4  0.4  0.4  0.0  1.0
  Hg  Hg1  2  0.09  0.5  0.59  1.0
  Mo  Mo2  2  0.0  0.0  0.0  1.0

Sn Sn Hg Mo
Sn Sn Hg Mo 0 3 o o o 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 