data_BaBSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   6.36
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBSb4
_chemical_formula_sum   'Ba1 B1 Sb4'
_cell_volume   181.69
_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
  Ba  Ba1  1  0.25  0.25  0.25  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.35  0.35  0.65  1.0
  Sb  Sb3  1  0.35  0.65  0.35  1.0
  Sb  Sb4  1  0.65  0.35  0.35  1.0
  Sb  Sb5  1  0.65  0.65  0.65  1.0

data_BaBSb4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   15.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaBSb4
_chemical_formula_sum   'Ba3 B3 Sb12'
_cell_volume   545.07
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Ba  Ba0  3  0.0  0.0  0.75  1.0
  B  B1  3  0.0  0.0  -0.0  1.0
  Sb  Sb2  9  0.1  0.2  0.55  1.0
  Sb  Sb3  3  0.0  0.0  0.35  1.0

Ba B Sb Sb Sb Sb
Ba B Sb Sb Sb Sb 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 3 o - o 0 3 o o o 0 4 - o o 0 4 o o o 0 5 - o o 0 5 o - o 0 5 o o - 0 2 o o - 0 2 o o o 1 5 - - o 1 5 - o - 1 5 o - - 1 4 - o o 1 3 o - o 1 2 o o - 2 4 o o o 2 3 o o o 2 5 o o o 2 5 o - o 2 5 - o o 3 4 o o o 3 5 o o o 3 5 o o - 3 5 - o o 4 5 o o o 4 5 o o - 4 5 o - o 