data_CaTiSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   5.72
_cell_angle_alpha   107.58
_cell_angle_beta   107.58
_cell_angle_gamma   46.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiSi2
_chemical_formula_sum   'Ca1 Ti1 Si2'
_cell_volume   83.08
_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  0.3  0.0  0.7  1.0
  Si  Si1  1  0.8  0.0  0.44  1.0
  Si  Si2  1  0.8  0.0  0.97  1.0

data_CaTiSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   4.61
_cell_length_c   5.72
_cell_angle_alpha   107.58
_cell_angle_beta   90.0
_cell_angle_gamma   113.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiSi2
_chemical_formula_sum   'Ca1 Ti1 Si2'
_cell_volume   83.08
_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  0.0  0.7  0.3  1.0
  Si  Si2  1  0.0  0.2  0.03  1.0
  Si  Si3  1  0.0  0.2  0.56  1.0

Ca Ti Si Si