data_LaY2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   134.48
_cell_angle_beta   134.48
_cell_angle_gamma   66.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaY2B
_chemical_formula_sum   'La1 Y2 B1'
_cell_volume   95.65
_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
  La  La1  1  0.23  0.0  0.41  1.0
  Y  Y2  1  0.0  0.0  0.82  1.0
  Y  Y3  1  0.0  0.23  0.41  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_LaY2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   5.76
_cell_angle_alpha   112.76
_cell_angle_beta   112.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaY2B
_chemical_formula_sum   'La1 Y2 B1'
_cell_volume   95.65
_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
  La  La0  1  0.59  0.0  0.82  1.0
  Y  Y1  1  0.18  0.0  0.18  1.0
  Y  Y2  1  0.82  0.23  0.82  1.0
  B  B3  1  0.0  0.0  0.0  1.0

La Y Y B
La Y Y B 0 3 o o o 0 2 o o o 1 3 o o + 2 3 o o o 