data_BaY2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07
_cell_length_b   7.07
_cell_length_c   6.06
_cell_angle_alpha   114.77
_cell_angle_beta   114.77
_cell_angle_gamma   31.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Sn
_chemical_formula_sum   'Ba1 Y2 Sn1'
_cell_volume   143.55
_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
  Ba  Ba0  1  0.48  0.0  0.73  1.0
  Y  Y2  1  0.92  0.0  0.33  1.0
  Y  Y3  1  0.04  0.0  0.13  1.0
  Sn  Sn1  1  0.0  0.0  0.0  1.0

data_BaY2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   6.06
_cell_length_c   7.07
_cell_angle_alpha   114.77
_cell_angle_beta   105.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Sn
_chemical_formula_sum   'Ba1 Y2 Sn1'
_cell_volume   143.55
_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
  Ba  Ba0  1  0.0  0.73  0.48  1.0
  Y  Y1  1  0.0  0.13  0.04  1.0
  Y  Y2  1  0.0  0.33  0.92  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0

Ba Y Y Sn
Ba Y Y Sn 0 3 o o o 0 3 o o + 0 3 + o + 0 3 o + + 0 2 o o o 0 2 + o + 0 1 - o o 0 1 o o + 0 0 + - o 1 2 + o o 2 3 o o o 