data_SbMoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92
_cell_length_b   6.92
_cell_length_c   6.92
_cell_angle_alpha   153.2
_cell_angle_beta   143.16
_cell_angle_gamma   46.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbMoSe2
_chemical_formula_sum   'Sb1 Mo1 Se2'
_cell_volume   89.19
_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  0.6  0.0  0.16  1.0
  Mo  Mo0  1  0.0  0.0  0.64  1.0
  Se  Se2  1  0.0  0.0  0.44  1.0
  Se  Se3  1  0.0  0.19  0.22  1.0

data_SbMoSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.37
_cell_length_c   6.92
_cell_angle_alpha   108.42
_cell_angle_beta   103.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbMoSe2
_chemical_formula_sum   'Sb1 Mo1 Se2'
_cell_volume   89.19
_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  0.44  0.84  0.44  1.0
  Mo  Mo1  1  0.36  0.36  0.36  1.0
  Se  Se2  1  0.56  0.56  0.56  1.0
  Se  Se3  1  0.78  0.96  0.96  1.0

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