data_ScTa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   143.97
_cell_angle_beta   123.18
_cell_angle_gamma   69.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa2Br
_chemical_formula_sum   'Sc1 Ta2 Br1'
_cell_volume   79.89
_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  0.73  1.0
  Ta  Ta2  1  0.7  0.0  0.12  1.0
  Ta  Ta3  1  0.0  0.0  0.27  1.0
  Br  Br0  1  0.7  0.0  0.43  1.0

data_ScTa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   5.22
_cell_length_c   5.48
_cell_angle_alpha   118.41
_cell_angle_beta   108.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa2Br
_chemical_formula_sum   'Sc1 Ta2 Br1'
_cell_volume   79.89
_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  0.27  0.27  0.27  1.0
  Ta  Ta1  1  0.58  0.88  0.58  1.0
  Ta  Ta2  1  0.73  0.73  0.73  1.0
  Br  Br3  1  0.27  0.57  0.27  1.0

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