data_CaTi2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   121.04
_cell_angle_beta   121.04
_cell_angle_gamma   88.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Sn
_chemical_formula_sum   'Ca1 Ti2 Sn1'
_cell_volume   87.47
_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  Ti2  1  0.0  0.0  0.6  1.0
  Ti  Ti3  1  0.0  0.47  0.8  1.0
  Sn  Sn1  1  0.47  0.0  0.8  1.0

data_CaTi2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   5.01
_cell_angle_alpha   119.48
_cell_angle_beta   119.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Sn
_chemical_formula_sum   'Ca1 Ti2 Sn1'
_cell_volume   87.47
_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  Ti1  1  0.4  0.0  0.4  1.0
  Ti  Ti2  1  0.67  0.47  0.67  1.0
  Sn  Sn3  1  0.2  0.0  0.67  1.0

Ca Ti Ti Sn