data_CaSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   9.48
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSn2
_chemical_formula_sum   'Ca2 Sn4'
_cell_volume   192.2
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.8  0.74  0.82  1.0
  Sn  Sn2  1  0.08  0.33  0.0  1.0
  Sn  Sn3  1  0.51  0.15  0.0  1.0
  Sn  Sn4  1  0.29  0.41  0.82  1.0
  Sn  Sn5  1  0.31  0.07  0.82  1.0

data_CaSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   5.64
_cell_length_c   9.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSn2
_chemical_formula_sum   'Ca2 Sn4'
_cell_volume   192.2
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.2  0.18  0.26  1.0
  Sn  Sn2  1  0.49  0.0  0.85  1.0
  Sn  Sn3  1  0.69  0.18  0.93  1.0
  Sn  Sn4  1  0.71  0.18  0.59  1.0
  Sn  Sn5  1  0.92  -0.0  0.67  1.0

Ca Ca Sn Sn Sn Sn
Ca Ca Sn Sn Sn Sn 0 5 o o - 0 1 o - - 0 1 - - - 1 4 o o o 1 4 + o o 1 5 o + o 1 5 + + o 1 1 + o o 2 4 o o - 3 5 o o - 