data_NaCa2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02
_cell_length_b   4.02
_cell_length_c   8.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Sn
_chemical_formula_sum   'Na1 Ca2 Sn1'
_cell_volume   136.29
_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
  Na  Na2  1  0.0  0.0  0.49  1.0
  Ca  Ca0  1  0.0  0.0  0.08  1.0
  Ca  Ca1  1  0.01  0.01  0.36  1.0
  Sn  Sn3  1  0.01  0.01  0.14  1.0

data_NaCa2Sn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   8.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaCa2Sn
_chemical_formula_sum   'Na2 Ca4 Sn2'
_cell_volume   272.58
_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
  Na  Na0  2  0.0  0.0  0.49  1.0
  Ca  Ca1  2  0.0  0.0  0.08  1.0
  Ca  Ca2  2  0.01  0.0  0.36  1.0
  Sn  Sn3  2  0.01  0.0  0.14  1.0

Na Ca Ca Sn
Na Ca Ca Sn 0 2 o o o 1 3 o o o 