data_CuSiSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   7.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSiSn2
_chemical_formula_sum   'Cu1 Si1 Sn2'
_cell_volume   80.91
_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  0.84  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.62  0.62  0.05  1.0
  Sn  Sn3  1  0.62  0.62  0.62  1.0

data_CuSiSn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   7.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuSiSn2
_chemical_formula_sum   'Cu2 Si2 Sn4'
_cell_volume   161.82
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Si  Si0  2  0.0  0.0  0.0  1.0
  Cu  Cu1  2  0.0  0.0  0.84  1.0
  Sn  Sn2  2  0.12  0.5  0.05  1.0
  Sn  Sn3  2  0.12  0.5  0.62  1.0

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