data_Ca2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.89
_cell_length_b   5.07
_cell_length_c   9.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Sn
_chemical_formula_sum   'Ca8 Sn4'
_cell_volume   383.67
_cell_formula_units_Z   4
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  0.19  0.27  0.46  1.0
  Ca  Ca1  1  0.72  0.81  0.56  1.0
  Ca  Ca2  1  0.77  0.81  0.81  1.0
  Ca  Ca3  1  0.25  0.27  0.91  1.0
  Ca  Ca4  1  0.65  0.81  0.67  1.0
  Ca  Ca5  1  0.12  0.27  0.77  1.0
  Ca  Ca6  1  0.17  0.27  0.02  1.0
  Ca  Ca7  1  0.7  0.81  0.12  1.0
  Sn  Sn8  1  0.97  0.27  0.84  1.0
  Sn  Sn9  1  0.92  0.27  0.53  1.0
  Sn  Sn10  1  0.98  0.81  0.05  1.0
  Sn  Sn11  1  0.92  0.81  0.74  1.0

data_Ca2Sn
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.07
_cell_length_b   7.89
_cell_length_c   9.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca2Sn
_chemical_formula_sum   'Ca8 Sn4'
_cell_volume   383.67
_cell_formula_units_Z   4
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
  Ca  Ca0  2  0.27  0.7  0.88  1.0
  Ca  Ca1  2  0.27  0.75  0.33  1.0
  Ca  Ca2  2  0.27  0.77  0.77  1.0
  Ca  Ca3  2  0.27  0.83  0.02  1.0
  Sn  Sn4  2  0.27  0.03  0.26  1.0
  Sn  Sn5  2  0.27  0.98  0.95  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Sn Sn Sn Sn