data_BaY2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89
_cell_length_b   6.89
_cell_length_c   6.89
_cell_angle_alpha   147.62
_cell_angle_beta   130.87
_cell_angle_gamma   60.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Se
_chemical_formula_sum   'Ba1 Y2 Se1'
_cell_volume   131.52
_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  0.87  0.53  1.0
  Y  Y2  1  0.0  0.87  0.34  1.0
  Y  Y3  1  0.0  0.0  0.81  1.0
  Se  Se1  1  0.0  0.0  0.22  1.0

data_BaY2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   5.73
_cell_length_c   6.89
_cell_angle_alpha   114.57
_cell_angle_beta   106.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Se
_chemical_formula_sum   'Ba1 Y2 Se1'
_cell_volume   131.52
_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  0.13  0.66  0.66  1.0
  Y  Y1  1  0.0  0.81  0.81  1.0
  Y  Y2  1  0.13  0.47  0.47  1.0
  Se  Se3  1  0.0  0.22  0.22  1.0

Ba Y Y Se