data_CaAlSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   4.87
_cell_angle_alpha   114.59
_cell_angle_beta   114.59
_cell_angle_gamma   47.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAlSb2
_chemical_formula_sum   'Ca1 Al1 Sb2'
_cell_volume   103.04
_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  Ca1  1  0.08  0.0  0.17  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.21  0.0  0.06  1.0
  Sb  Sb3  1  0.94  0.0  0.27  1.0

data_CaAlSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.58
_cell_length_b   4.87
_cell_length_c   5.67
_cell_angle_alpha   114.59
_cell_angle_beta   113.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAlSb2
_chemical_formula_sum   'Ca1 Al1 Sb2'
_cell_volume   103.04
_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  Ca0  1  0.0  0.17  0.08  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.0  0.06  0.21  1.0
  Sb  Sb3  1  0.0  0.27  0.94  1.0

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