data_ScMoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   6.17
_cell_angle_alpha   144.18
_cell_angle_beta   144.18
_cell_angle_gamma   51.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMoBr2
_chemical_formula_sum   'Sc1 Mo1 Br2'
_cell_volume   79.92
_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  Sc3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.9  0.78  1.0
  Br  Br0  1  0.9  0.0  0.78  1.0
  Br  Br1  1  0.0  0.0  0.55  1.0

data_ScMoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   6.17
_cell_angle_alpha   107.91
_cell_angle_beta   107.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMoBr2
_chemical_formula_sum   'Sc1 Mo1 Br2'
_cell_volume   79.92
_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  0.12  0.9  0.12  1.0
  Br  Br2  1  0.22  0.0  0.12  1.0
  Br  Br3  1  0.45  0.0  0.45  1.0

Sc Mo Br Br
Sc Mo Br Br 0 2 - o - 0 1 o - - 1 2 - + o 1 3 o + o 2 3 + o o 