data_Ca2LaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72
_cell_length_b   7.72
_cell_length_c   7.72
_cell_angle_alpha   154.7
_cell_angle_beta   144.24
_cell_angle_gamma   44.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaB
_chemical_formula_sum   'Ca2 La1 B1'
_cell_volume   114.79
_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
  Ca  Ca1  1  0.0  0.37  0.82  1.0
  Ca  Ca2  1  0.69  0.0  0.33  1.0
  La  La3  1  0.0  0.0  0.15  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ca2LaB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.74
_cell_length_c   7.72
_cell_angle_alpha   107.88
_cell_angle_beta   102.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaB
_chemical_formula_sum   'Ca2 La1 B1'
_cell_volume   114.79
_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
  Ca  Ca0  1  0.0  0.33  0.64  1.0
  Ca  Ca1  1  0.63  0.45  0.45  1.0
  La  La2  1  0.0  0.15  0.15  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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