data_SbMoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   6.32
_cell_angle_alpha   96.99
_cell_angle_beta   96.99
_cell_angle_gamma   43.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbMoSe2
_chemical_formula_sum   'Sb1 Mo1 Se2'
_cell_volume   84.58
_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
  Sb  Sb1  1  0.68  0.0  0.13  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.71  0.0  0.2  1.0
  Se  Se3  1  0.65  0.0  0.06  1.0

data_SbMoSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.41
_cell_length_c   6.32
_cell_angle_alpha   96.99
_cell_angle_beta   90.0
_cell_angle_gamma   111.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbMoSe2
_chemical_formula_sum   'Sb1 Mo1 Se2'
_cell_volume   84.58
_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
  Sb  Sb0  1  0.0  0.32  0.87  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.29  0.8  1.0
  Se  Se3  1  0.0  0.35  0.94  1.0

Sb Mo Se Se
Sb Mo Se Se 0 3 o o o 0 2 o o o 0 1 + o o 1 3 - o o 1 2 - o o 