data_CaNb2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   6.21
_cell_angle_alpha   96.17
_cell_angle_beta   96.17
_cell_angle_gamma   36.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Sn
_chemical_formula_sum   'Ca1 Nb2 Sn1'
_cell_volume   91.06
_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  0.02  0.0  0.56  1.0
  Nb  Nb1  1  0.69  0.0  0.82  1.0
  Nb  Nb2  1  0.83  0.0  0.74  1.0
  Sn  Sn3  1  0.47  0.0  0.3  1.0

data_CaNb2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   5.0
_cell_length_c   6.21
_cell_angle_alpha   96.17
_cell_angle_beta   90.0
_cell_angle_gamma   108.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Sn
_chemical_formula_sum   'Ca1 Nb2 Sn1'
_cell_volume   91.06
_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  0.98  0.44  1.0
  Nb  Nb1  1  0.0  0.17  0.26  1.0
  Nb  Nb2  1  0.0  0.31  0.18  1.0
  Sn  Sn3  1  0.0  0.53  0.7  1.0

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