data_CaNbSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   5.53
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   92.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbSn2
_chemical_formula_sum   'Ca1 Nb1 Sn2'
_cell_volume   95.57
_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
  Ca  Ca0  1  0.59  0.0  0.95  1.0
  Nb  Nb1  1  0.42  0.76  0.13  1.0
  Sn  Sn2  1  0.17  0.0  0.25  1.0
  Sn  Sn3  1  0.16  0.76  0.84  1.0

data_CaNbSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.45
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbSn2
_chemical_formula_sum   'Ca1 Nb1 Sn2'
_cell_volume   95.57
_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
  Ca  Ca0  1  0.41  0.05  0.0  1.0
  Nb  Nb1  1  0.58  0.87  0.24  1.0
  Sn  Sn2  1  0.83  0.75  0.0  1.0
  Sn  Sn3  1  0.84  0.16  0.24  1.0

Ca Nb Sn Sn
Ca Nb Sn Sn 0 3 o - o 0 1 o - + 0 2 o o + 1 3 o o - 1 2 o + o 