data_ScMoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   5.8
_cell_angle_alpha   104.6
_cell_angle_beta   104.6
_cell_angle_gamma   49.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMoSe2
_chemical_formula_sum   'Sc1 Mo1 Se2'
_cell_volume   74.47
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.01  0.0  0.79  1.0
  Se  Se2  1  0.7  0.0  0.05  1.0
  Se  Se3  1  0.31  0.0  0.53  1.0

data_ScMoSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   4.19
_cell_length_c   5.8
_cell_angle_alpha   104.6
_cell_angle_beta   90.0
_cell_angle_gamma   114.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMoSe2
_chemical_formula_sum   'Sc1 Mo1 Se2'
_cell_volume   74.47
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.99  0.21  1.0
  Se  Se2  1  0.0  0.3  0.95  1.0
  Se  Se3  1  0.0  0.69  0.47  1.0

Sc Mo Se Se
Sc Mo Se Se 0 2 - o o 0 1 o o - 1 3 o o o 