data_SnMo2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   148.47
_cell_angle_beta   140.71
_cell_angle_gamma   51.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnMo2Se
_chemical_formula_sum   'Sn1 Mo2 Se1'
_cell_volume   72.41
_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  Sn3  1  0.0  0.03  0.32  1.0
  Mo  Mo0  1  0.0  0.0  0.35  1.0
  Mo  Mo1  1  0.64  0.0  0.12  1.0
  Se  Se2  1  0.0  0.0  0.09  1.0

data_SnMo2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.06
_cell_length_c   6.03
_cell_angle_alpha   109.65
_cell_angle_beta   105.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnMo2Se
_chemical_formula_sum   'Sn1 Mo2 Se1'
_cell_volume   72.41
_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  0.97  0.29  0.29  1.0
  Mo  Mo1  1  0.0  0.12  0.48  1.0
  Mo  Mo2  1  0.0  0.35  0.35  1.0
  Se  Se3  1  0.0  0.09  0.09  1.0

Sn Mo Mo Se