data_Ca2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.6
_cell_length_b   8.6
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   152.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Sn
_chemical_formula_sum   'Ca4 Sn2'
_cell_volume   188.43
_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  0.08  0.73  0.07  1.0
  Ca  Ca1  1  0.08  0.04  0.07  1.0
  Ca  Ca2  1  0.08  0.27  0.36  1.0
  Ca  Ca3  1  0.08  0.96  0.36  1.0
  Sn  Sn4  1  0.08  0.53  0.07  1.0
  Sn  Sn5  1  0.08  0.47  0.36  1.0

data_Ca2Sn
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.15
_cell_length_b   5.43
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   103.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca2Sn
_chemical_formula_sum   'Ca4 Sn2'
_cell_volume   188.43
_cell_formula_units_Z   2
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  0.04  0.64  0.54  1.0
  Ca  Ca1  2  0.27  0.36  0.77  1.0
  Sn  Sn2  2  0.47  0.36  0.97  1.0

Ca Ca Ca Ca Sn Sn