data_TiCuSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   3.73
_cell_length_c   7.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuSi
_chemical_formula_sum   'Ti4 Cu4 Si4'
_cell_volume   164.98
_cell_formula_units_Z   4
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  Ti8  1  0.97  0.8  0.29  1.0
  Ti  Ti9  1  0.07  0.8  0.28  1.0
  Ti  Ti10  1  0.13  0.93  0.86  1.0
  Ti  Ti11  1  0.22  0.93  0.85  1.0
  Cu  Cu0  1  0.15  0.8  0.04  1.0
  Cu  Cu1  1  0.24  0.8  0.67  1.0
  Cu  Cu2  1  0.95  0.93  0.47  1.0
  Cu  Cu3  1  0.05  0.93  0.1  1.0
  Si  Si4  1  0.45  0.8  0.29  1.0
  Si  Si5  1  0.54  0.8  0.42  1.0
  Si  Si6  1  0.65  0.93  0.72  1.0
  Si  Si7  1  0.75  0.93  0.85  1.0

data_TiCuSi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.73
_cell_length_b   6.19
_cell_length_c   7.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiCuSi
_chemical_formula_sum   'Ti4 Cu4 Si4'
_cell_volume   164.98
_cell_formula_units_Z   4
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  2  0.07  0.53  0.29  1.0
  Ti  Ti1  2  0.07  0.63  0.28  1.0
  Si  Si2  2  0.07  0.05  0.15  1.0
  Si  Si3  2  0.07  0.15  0.28  1.0
  Cu  Cu4  2  0.07  0.35  0.9  1.0
  Cu  Cu5  2  0.07  0.45  0.53  1.0

Ti Ti Ti Ti Cu Cu Cu Cu Si Si Si Si