data_CuSi2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24
_cell_length_b   4.02
_cell_length_c   4.37
_cell_angle_alpha   90.0
_cell_angle_beta   104.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSi2Sn
_chemical_formula_sum   'Cu1 Si2 Sn1'
_cell_volume   72.02
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.95  0.01  0.49  1.0
  Si  Si2  1  0.18  0.01  0.74  1.0
  Sn  Sn3  1  0.57  0.0  0.11  1.0

data_CuSi2Sn
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.24
_cell_length_b   4.02
_cell_length_c   4.37
_cell_angle_alpha   90.0
_cell_angle_beta   104.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CuSi2Sn
_chemical_formula_sum   'Cu1 Si2 Sn1'
_cell_volume   72.02
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.18  0.0  0.74  1.0
  Si  Si2  1  0.95  0.0  0.49  1.0
  Sn  Sn3  1  0.57  0.0  0.11  1.0

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