data_CaTiSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01
_cell_length_b   4.57
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiSb2
_chemical_formula_sum   'Ca1 Ti1 Sb2'
_cell_volume   98.96
_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  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.28  0.7  1.0
  Sb  Sb1  1  0.01  0.0  0.7  1.0
  Sb  Sb2  1  0.01  0.28  0.0  1.0

data_CaTiSb2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.57
_cell_length_b   4.01
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaTiSb2
_chemical_formula_sum   'Ca1 Ti1 Sb2'
_cell_volume   98.96
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  1.0
  Ti  Ti1  1  0.28  0.0  0.7  1.0
  Sb  Sb2  1  0.0  0.0  0.7  1.0
  Sb  Sb3  1  0.28  0.0  0.0  1.0

Ca Ti Sb Sb
Ca Ti Sb Sb 0 3 o o o 1 2 o o o 