data_CaBi2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   6.48
_cell_angle_alpha   137.79
_cell_angle_beta   137.79
_cell_angle_gamma   61.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBi2Sb
_chemical_formula_sum   'Ca1 Bi2 Sb1'
_cell_volume   121.34
_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
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.33  0.79  1.0
  Bi  Bi1  1  0.33  0.0  0.79  1.0
  Sb  Sb3  1  0.0  0.0  0.57  1.0

data_CaBi2Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c   6.48
_cell_angle_alpha   90.0
_cell_angle_beta   120.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaBi2Sb
_chemical_formula_sum   'Ca2 Bi4 Sb2'
_cell_volume   242.67
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Bi  Bi1  4  0.33  0.33  0.45  1.0
  Sb  Sb2  2  0.0  0.0  0.57  1.0

Ca Bi Bi Sb
Ca Bi Bi Sb 0 1 o o - 0 1 o - - 0 2 - o - 0 2 o o - 0 3 o o - 0 3 o o o 1 3 o o o 2 3 o o o 