data_CaSi2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   3.79
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   108.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSi2Sb
_chemical_formula_sum   'Ca1 Si2 Sb1'
_cell_volume   95.89
_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  0.15  0.0  0.98  1.0
  Si  Si2  1  0.0  0.0  0.43  1.0
  Si  Si3  1  0.79  0.89  1.0  1.0
  Sb  Sb1  1  0.45  0.89  0.34  1.0

data_CaSi2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   4.61
_cell_length_c   5.79
_cell_angle_alpha   108.2
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSi2Sb
_chemical_formula_sum   'Ca1 Si2 Sb1'
_cell_volume   95.89
_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  0.85  0.02  1.0
  Si  Si1  1  0.0  1.0  0.57  1.0
  Si  Si2  1  0.11  0.21  0.0  1.0
  Sb  Sb3  1  0.11  0.55  0.66  1.0

Ca Si Si Sb