data_BaYB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68
_cell_length_b   6.68
_cell_length_c   3.87
_cell_angle_alpha   94.81
_cell_angle_beta   94.81
_cell_angle_gamma   32.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYB2
_chemical_formula_sum   'Ba1 Y1 B2'
_cell_volume   93.35
_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  Ba2  1  0.96  0.0  0.56  1.0
  Y  Y3  1  0.01  0.0  0.15  1.0
  B  B0  1  0.97  0.0  0.83  1.0
  B  B1  1  0.44  0.0  0.09  1.0

data_BaYB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   3.87
_cell_length_c   6.68
_cell_angle_alpha   94.81
_cell_angle_beta   106.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYB2
_chemical_formula_sum   'Ba1 Y1 B2'
_cell_volume   93.35
_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  0.56  0.96  1.0
  Y  Y1  1  0.0  0.15  0.01  1.0
  B  B2  1  0.0  0.09  0.44  1.0
  B  B3  1  0.0  0.83  0.97  1.0

Ba Y B B