data_Ti2CrSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CrSi
_chemical_formula_sum   'Ti2 Cr1 Si1'
_cell_volume   57.9
_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  Ti2  1  0.67  0.0  0.18  1.0
  Ti  Ti3  1  0.0  0.0  0.8  1.0
  Cr  Cr0  1  0.67  0.0  0.85  1.0
  Si  Si1  1  0.0  0.0  0.16  1.0

data_Ti2CrSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CrSi
_chemical_formula_sum   'Ti2 Cr1 Si1'
_cell_volume   57.9
_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  0.0  0.8  1.0
  Ti  Ti1  1  0.67  0.0  0.18  1.0
  Cr  Cr2  1  0.67  0.0  0.85  1.0
  Si  Si3  1  0.0  0.0  0.16  1.0

Ti Ti Cr Si
Ti Ti Cr Si 0 3 + o o 1 2 - o o 