data_InB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   4.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InB3
_chemical_formula_sum   'In1 B3'
_cell_volume   38.84
_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
  In  In3  1  0.0  0.0  0.07  1.0
  B  B0  1  0.64  0.95  0.86  1.0
  B  B1  1  0.64  0.95  0.29  1.0
  B  B2  1  0.0  0.0  0.0  1.0

data_InB3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   4.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InB3
_chemical_formula_sum   'In1 B3'
_cell_volume   38.84
_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
  In  In0  1  0.0  0.0  0.07  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.64  0.95  0.29  1.0
  B  B3  1  0.64  0.95  0.86  1.0

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