data_TiCrSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   4.68
_cell_angle_alpha   100.09
_cell_angle_beta   100.09
_cell_angle_gamma   41.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCrSi2
_chemical_formula_sum   'Ti1 Cr1 Si2'
_cell_volume   55.66
_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  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.57  0.0  0.3  1.0
  Si  Si1  1  0.86  0.0  0.39  1.0
  Si  Si2  1  0.28  0.0  0.21  1.0

data_TiCrSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.29
_cell_length_c   4.68
_cell_angle_alpha   100.09
_cell_angle_beta   90.0
_cell_angle_gamma   110.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCrSi2
_chemical_formula_sum   'Ti1 Cr1 Si2'
_cell_volume   55.66
_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  0.0  1.0
  Cr  Cr1  1  0.0  0.43  0.7  1.0
  Si  Si2  1  0.0  0.14  0.61  1.0
  Si  Si3  1  0.0  0.72  0.79  1.0

Ti Cr Si Si