data_CaIn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   136.68
_cell_angle_beta   113.5
_cell_angle_gamma   82.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIn2B
_chemical_formula_sum   'Ca1 In2 B1'
_cell_volume   94.81
_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  0.95  0.63  1.0
  In  In2  1  0.0  0.0  0.17  1.0
  In  In3  1  0.99  0.0  0.52  1.0
  B  B0  1  0.0  0.0  0.76  1.0

data_CaIn2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   66.5
_cell_angle_beta   68.34
_cell_angle_gamma   68.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIn2B
_chemical_formula_sum   'Ca1 In2 B1'
_cell_volume   94.81
_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  0.95  0.0  0.68  1.0
  In  In1  1  0.0  -0.0  0.17  1.0
  In  In2  1  0.0  0.01  0.52  1.0
  B  B3  1  0.0  0.0  0.76  1.0

Ca In In B
Ca In In B 0 3 o + o 0 2 - + o 1 2 - o o 1 3 o o - 