data_TiCu2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   146.5
_cell_angle_beta   128.54
_cell_angle_gamma   62.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu2Si
_chemical_formula_sum   'Ti1 Cu2 Si1'
_cell_volume   53.24
_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
  Ti  Ti3  1  0.44  0.0  0.24  1.0
  Cu  Cu0  1  0.0  0.0  0.42  1.0
  Cu  Cu1  1  0.0  0.17  0.01  1.0
  Si  Si2  1  0.0  0.0  0.39  1.0

data_TiCu2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.34
_cell_length_c   5.0
_cell_angle_alpha   115.73
_cell_angle_beta   106.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu2Si
_chemical_formula_sum   'Ti1 Cu2 Si1'
_cell_volume   53.24
_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
  Ti  Ti0  1  0.0  0.24  0.8  1.0
  Si  Si1  1  0.0  0.39  0.39  1.0
  Cu  Cu2  1  0.0  0.42  0.42  1.0
  Cu  Cu3  1  0.83  0.84  0.84  1.0

Ti Cu Cu Si