data_LaBPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   39.85
_cell_angle_beta   39.85
_cell_angle_gamma   39.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBPd2
_chemical_formula_sum   'La1 B1 Pd2'
_cell_volume   72.48
_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  0.0  0.0  0.01  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.66  1.0
  Pd  Pd3  1  0.0  0.0  0.36  1.0

data_LaBPd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.86
_cell_length_b   3.96
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   113.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaBPd2
_chemical_formula_sum   'La2 B2 Pd4'
_cell_volume   144.95
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.99  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Pd  Pd2  2  0.0  0.0  0.34  1.0
  Pd  Pd3  2  0.0  0.0  0.64  1.0

La B Pd Pd
La B Pd Pd 0 1 o o o 0 2 o o - 0 3 o o o 1 2 o o - 1 3 o o o 2 3 o o o 