data_CaSiSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.05
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   109.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSiSb2
_chemical_formula_sum   'Ca1 Si1 Sb2'
_cell_volume   114.99
_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  0.99  0.02  0.68  1.0
  Si  Si3  1  0.7  0.0  0.89  1.0
  Sb  Sb1  1  0.25  0.0  0.35  1.0
  Sb  Sb2  1  0.86  0.02  0.5  1.0

data_CaSiSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.52
_cell_length_c   6.64
_cell_angle_alpha   109.04
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSiSb2
_chemical_formula_sum   'Ca1 Si1 Sb2'
_cell_volume   114.99
_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  0.98  0.01  0.32  1.0
  Si  Si1  1  0.0  0.3  0.11  1.0
  Sb  Sb2  1  0.0  0.75  0.65  1.0
  Sb  Sb3  1  0.98  0.14  0.5  1.0

Ca Si Sb Sb
Ca Si Sb Sb 0 3 o o o 0 1 o o o 0 2 + o o 2 3 - o o 2 3 o o o 