data_BaY2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   3.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Se
_chemical_formula_sum   'Ba1 Y2 Se1'
_cell_volume   118.16
_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  0.67  0.0  0.0  1.0
  Y  Y2  1  0.83  0.07  0.95  1.0
  Y  Y3  1  0.83  0.93  0.95  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_BaY2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   96.81
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Se
_chemical_formula_sum   'Ba1 Y2 Se1'
_cell_volume   118.16
_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  0.67  0.0  1.0
  Y  Y1  1  0.95  0.83  0.07  1.0
  Y  Y2  1  0.95  0.83  0.93  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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