data_BaGaSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   6.58
_cell_angle_alpha   145.3
_cell_angle_beta   145.3
_cell_angle_gamma   49.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaSb
_chemical_formula_sum   'Ba1 Ga1 Sb1'
_cell_volume   92.08
_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  Ba0  1  0.0  0.0  0.92  1.0
  Ga  Ga1  1  0.0  0.0  0.57  1.0
  Sb  Sb2  1  0.0  0.0  0.39  1.0

data_BaGaSb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   6.58
_cell_angle_alpha   90.0
_cell_angle_beta   114.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaGaSb
_chemical_formula_sum   'Ba2 Ga2 Sb2'
_cell_volume   184.16
_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
  Ba  Ba0  2  0.42  0.5  0.92  1.0
  Ga  Ga1  2  0.07  0.5  0.57  1.0
  Sb  Sb2  2  0.39  0.0  0.39  1.0

Ba Ga Sb
Ba Ga Sb 0 1 o o o 1 2 o o o 