data_Ba2CaSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.45
_cell_length_b   11.45
_cell_length_c   11.45
_cell_angle_alpha   24.52
_cell_angle_beta   24.52
_cell_angle_gamma   24.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaSb
_chemical_formula_sum   'Ba2 Ca1 Sb1'
_cell_volume   227.52
_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  0.47  1.0
  Ba  Ba1  1  0.0  0.0  0.84  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.0  0.66  1.0

data_Ba2CaSb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.42
_cell_length_b   4.86
_cell_length_c   11.45
_cell_angle_alpha   90.0
_cell_angle_beta   104.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2CaSb
_chemical_formula_sum   'Ba4 Ca2 Sb2'
_cell_volume   455.04
_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  0.0  0.0  0.16  1.0
  Ba  Ba1  2  0.0  0.0  0.53  1.0
  Ca  Ca2  2  0.0  0.0  0.0  1.0
  Sb  Sb3  2  0.0  0.0  0.34  1.0

Ba Ba Ca Sb