data_ScMoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   148.34
_cell_angle_beta   135.57
_cell_angle_gamma   55.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMoBr2
_chemical_formula_sum   'Sc1 Mo1 Br2'
_cell_volume   89.38
_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  0.0  0.53  1.0
  Br  Br0  1  0.0  0.37  0.77  1.0
  Br  Br1  1  0.71  0.0  0.76  1.0

data_ScMoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   4.73
_cell_length_c   6.26
_cell_angle_alpha   112.22
_cell_angle_beta   105.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMoBr2
_chemical_formula_sum   'Sc1 Mo1 Br2'
_cell_volume   89.38
_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  0.53  0.53  1.0
  Br  Br2  1  0.0  0.76  0.06  1.0
  Br  Br3  1  0.63  0.41  0.41  1.0

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