data_ScTcBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.94
_cell_length_b   9.94
_cell_length_c   9.94
_cell_angle_alpha   19.79
_cell_angle_beta   19.79
_cell_angle_gamma   19.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTcBr2
_chemical_formula_sum   'Sc1 Tc1 Br2'
_cell_volume   98.48
_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  Sc2  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.0  0.0  0.61  1.0
  Br  Br0  1  0.0  0.0  0.89  1.0
  Br  Br1  1  0.0  0.0  0.34  1.0

data_ScTcBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.92
_cell_length_b   3.42
_cell_length_c   9.94
_cell_angle_alpha   90.0
_cell_angle_beta   101.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTcBr2
_chemical_formula_sum   'Sc2 Tc2 Br4'
_cell_volume   196.97
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Tc  Tc1  2  0.0  0.0  0.39  1.0
  Br  Br2  2  0.0  0.0  0.11  1.0
  Br  Br3  2  0.0  0.0  0.66  1.0

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