data_InCuB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   135.41
_cell_angle_beta   135.41
_cell_angle_gamma   64.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InCuB2
_chemical_formula_sum   'In1 Cu1 B2'
_cell_volume   49.39
_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  0.77  0.97  1.0
  Cu  Cu2  1  0.0  0.0  0.94  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.77  0.0  0.97  1.0

data_InCuB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   4.67
_cell_angle_alpha   112.3
_cell_angle_beta   112.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InCuB2
_chemical_formula_sum   'In1 Cu1 B2'
_cell_volume   49.39
_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  0.8  0.77  0.8  1.0
  Cu  Cu1  1  0.06  0.0  0.06  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  B  B3  1  0.03  0.0  0.8  1.0

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