data_CaTiSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.19
_cell_angle_alpha   99.82
_cell_angle_beta   99.82
_cell_angle_gamma   31.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiSn2
_chemical_formula_sum   'Ca1 Ti1 Sn2'
_cell_volume   96.65
_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  0.64  0.0  0.74  1.0
  Ti  Ti3  1  0.26  0.0  0.06  1.0
  Sn  Sn1  1  0.22  0.0  0.51  1.0
  Sn  Sn2  1  0.32  0.0  0.34  1.0

data_CaTiSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.19
_cell_length_c   5.99
_cell_angle_alpha   99.82
_cell_angle_beta   105.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiSn2
_chemical_formula_sum   'Ca1 Ti1 Sn2'
_cell_volume   96.65
_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  0.74  0.64  1.0
  Ti  Ti1  1  0.0  0.06  0.26  1.0
  Sn  Sn2  1  0.0  0.34  0.32  1.0
  Sn  Sn3  1  0.0  0.51  0.22  1.0

Ca Ti Sn Sn