data_ScTa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.69
_cell_length_b   9.69
_cell_length_c   9.69
_cell_angle_alpha   18.45
_cell_angle_beta   18.45
_cell_angle_gamma   18.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa2Br
_chemical_formula_sum   'Sc1 Ta2 Br1'
_cell_volume   79.51
_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
  Ta  Ta2  1  0.0  0.0  0.54  1.0
  Ta  Ta3  1  0.0  0.0  0.02  1.0
  Br  Br0  1  0.0  0.0  0.28  1.0

data_ScTa2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.38
_cell_length_b   3.11
_cell_length_c   9.69
_cell_angle_alpha   90.0
_cell_angle_beta   100.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTa2Br
_chemical_formula_sum   'Sc2 Ta4 Br2'
_cell_volume   159.03
_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
  Ta  Ta1  2  -0.0  0.0  0.98  1.0
  Ta  Ta2  2  0.0  0.0  0.46  1.0
  Br  Br3  2  -0.0  0.0  0.72  1.0

Sc Ta Ta Br