data_TiCu2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   3.72
_cell_length_c   4.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu2Si
_chemical_formula_sum   'Ti1 Cu2 Si1'
_cell_volume   53.34
_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  0.8  0.86  0.0  1.0
  Cu  Cu0  1  0.8  0.0  1.0  1.0
  Cu  Cu1  1  0.0  0.86  1.0  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_TiCu2Si
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.59
_cell_length_b   4.0
_cell_length_c   3.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiCu2Si
_chemical_formula_sum   'Ti1 Cu2 Si1'
_cell_volume   53.34
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.8  0.0  0.86  1.0
  Cu  Cu1  1  -0.0  0.0  0.86  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.8  0.0  0.0  1.0

Ti Cu Cu Si