data_Ba2YSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.13
_cell_length_b   7.13
_cell_length_c   7.13
_cell_angle_alpha   139.4
_cell_angle_beta   139.4
_cell_angle_gamma   58.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YSe
_chemical_formula_sum   'Ba2 Y1 Se1'
_cell_volume   152.19
_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  0.0  0.21  1.0
  Ba  Ba1  1  0.0  0.47  0.11  1.0
  Y  Y3  1  0.47  0.0  0.11  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_Ba2YSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   7.13
_cell_angle_alpha   110.3
_cell_angle_beta   110.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YSe
_chemical_formula_sum   'Ba2 Y1 Se1'
_cell_volume   152.19
_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  0.21  0.21  0.21  1.0
  Ba  Ba1  1  0.63  0.11  0.63  1.0
  Y  Y2  1  0.11  0.63  0.63  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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