data_BaCaSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.45
_cell_length_b   9.45
_cell_length_c   9.45
_cell_angle_alpha   26.69
_cell_angle_beta   26.69
_cell_angle_gamma   26.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaSb2
_chemical_formula_sum   'Ba1 Ca1 Sb2'
_cell_volume   150.11
_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  0.66  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.0  0.0  0.02  1.0
  Sb  Sb3  1  0.0  0.0  0.3  1.0

data_BaCaSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.56
_cell_length_b   4.36
_cell_length_c   9.45
_cell_angle_alpha   90.0
_cell_angle_beta   105.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCaSb2
_chemical_formula_sum   'Ba2 Ca2 Sb4'
_cell_volume   300.21
_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  0.34  1.0
  Ca  Ca1  2  -0.0  0.0  0.0  1.0
  Sb  Sb2  2  -0.0  0.0  0.7  1.0
  Sb  Sb3  2  -0.0  0.0  0.98  1.0

Ba Ca Sb Sb