data_Sr2LaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   131.48
_cell_angle_beta   131.48
_cell_angle_gamma   71.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2LaB
_chemical_formula_sum   'Sr2 La1 B1'
_cell_volume   116.07
_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
  Sr  Sr2  1  0.0  0.0  0.85  1.0
  Sr  Sr3  1  0.0  0.45  0.42  1.0
  La  La1  1  0.45  0.0  0.42  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Sr2LaB
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   5.96
_cell_angle_alpha   114.26
_cell_angle_beta   114.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2LaB
_chemical_formula_sum   'Sr2 La1 B1'
_cell_volume   116.07
_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
  Sr  Sr0  1  0.85  0.85  0.85  1.0
  Sr  Sr1  1  0.98  0.42  0.98  1.0
  La  La2  1  0.42  0.98  0.98  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Sr Sr La B
Sr Sr La B 0 3 o o + 0 1 o - o 0 1 o o + 0 2 o o + 0 2 - o o 1 3 o o o 2 3 o o o 