data_CaLa2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   10.13
_cell_angle_alpha   100.14
_cell_angle_beta   100.14
_cell_angle_gamma   59.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2B
_chemical_formula_sum   'Ca1 La2 B1'
_cell_volume   131.75
_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  0.38  0.0  0.96  1.0
  La  La2  1  0.54  0.0  0.5  1.0
  La  La3  1  0.22  0.0  0.42  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_CaLa2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   3.93
_cell_length_c   10.13
_cell_angle_alpha   100.14
_cell_angle_beta   90.0
_cell_angle_gamma   119.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2B
_chemical_formula_sum   'Ca1 La2 B1'
_cell_volume   131.75
_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  0.62  0.04  1.0
  La  La1  1  0.0  0.46  0.5  1.0
  La  La2  1  0.0  0.78  0.58  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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