data_CaNbSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   148.62
_cell_angle_beta   141.08
_cell_angle_gamma   50.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbSn
_chemical_formula_sum   'Ca1 Nb1 Sn1'
_cell_volume   72.63
_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  0.0  0.0  0.02  1.0
  Nb  Nb1  1  0.0  0.0  0.56  1.0
  Sn  Sn2  1  0.0  0.0  0.38  1.0

data_CaNbSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.04
_cell_length_c   6.07
_cell_angle_alpha   109.46
_cell_angle_beta   105.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbSn
_chemical_formula_sum   'Ca1 Nb1 Sn1'
_cell_volume   72.63
_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  0.0  0.02  0.02  1.0
  Nb  Nb1  1  0.0  0.56  0.56  1.0
  Sn  Sn2  1  0.0  0.38  0.38  1.0

Ca Nb Sn
Ca Nb Sn 0 2 o o o 1 2 o o o 