data_CrSi2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   3.19
_cell_angle_alpha   107.36
_cell_angle_beta   107.36
_cell_angle_gamma   118.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSi2Sn
_chemical_formula_sum   'Cr1 Si2 Sn1'
_cell_volume   65.87
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.44  0.68  0.29  1.0
  Si  Si2  1  0.44  0.32  0.29  1.0
  Sn  Sn3  1  0.75  0.0  0.0  1.0

data_CrSi2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.45
_cell_length_c   5.38
_cell_angle_alpha   114.31
_cell_angle_beta   107.06
_cell_angle_gamma   90.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSi2Sn
_chemical_formula_sum   'Cr1 Si2 Sn1'
_cell_volume   65.87
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.03  0.56  0.88  1.0
  Si  Si2  1  0.39  0.56  0.24  1.0
  Sn  Sn3  1  0.0  0.25  0.25  1.0

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