data_CaTiSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiSi
_chemical_formula_sum   'Ca1 Ti1 Si1'
_cell_volume   63.28
_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  1.0  0.84  0.17  1.0
  Ti  Ti2  1  0.6  0.92  0.47  1.0
  Si  Si1  1  0.0  0.0  0.52  1.0

data_CaTiSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiSi
_chemical_formula_sum   'Ca1 Ti1 Si1'
_cell_volume   63.28
_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  1.0  0.84  0.17  1.0
  Ti  Ti1  1  0.6  0.92  0.47  1.0
  Si  Si2  1  0.0  0.0  0.52  1.0

Ca Ti Si
Ca Ti Si 0 0 + + o 0 0 o + o 0 0 + o o 0 2 + + o 0 1 o o o 0 1 o - o 0 1 + o o 1 2 + + o 