data_ScTa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.61
_cell_length_b   9.61
_cell_length_c   9.61
_cell_angle_alpha   155.37
_cell_angle_beta   155.37
_cell_angle_gamma   35.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa3
_chemical_formula_sum   'Sc2 Ta6'
_cell_volume   153.92
_cell_formula_units_Z   2
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  0.86  1.0
  Sc  Sc1  1  0.0  0.0  0.46  1.0
  Ta  Ta2  1  0.0  0.05  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.28  1.0
  Ta  Ta4  1  0.0  0.0  0.05  1.0
  Ta  Ta5  1  0.0  0.05  0.58  1.0
  Ta  Ta6  1  0.05  0.0  0.58  1.0
  Ta  Ta7  1  0.05  0.0  0.0  1.0

data_ScTa3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   9.61
_cell_angle_alpha   90.0
_cell_angle_beta   107.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTa3
_chemical_formula_sum   'Sc4 Ta12'
_cell_volume   307.83
_cell_formula_units_Z   4
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  0.36  0.5  0.86  1.0
  Sc  Sc1  2  0.46  0.0  0.46  1.0
  Ta  Ta2  4  0.06  0.48  0.53  1.0
  Ta  Ta3  4  0.48  0.52  0.95  1.0
  Ta  Ta4  2  0.05  0.0  0.05  1.0
  Ta  Ta5  2  0.28  0.0  0.28  1.0

Sc Sc Ta Ta Ta Ta Ta Ta
Sc Sc Ta Ta Ta Ta Ta Ta 0 2 o o + 0 7 o o + 1 5 o o o 1 6 o o o 1 3 o o o 2 7 o o o 2 4 o o o 4 7 o o o 5 6 o o o 