data_InBW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   2.85
_cell_angle_alpha   102.22
_cell_angle_beta   102.22
_cell_angle_gamma   115.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InBW2
_chemical_formula_sum   'In1 B1 W2'
_cell_volume   62.22
_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  In1  1  0.75  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  W  W2  1  0.81  0.84  0.31  1.0
  W  W3  1  0.81  0.16  0.31  1.0

data_InBW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   5.09
_cell_length_c   5.13
_cell_angle_alpha   117.37
_cell_angle_beta   102.22
_cell_angle_gamma   97.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InBW2
_chemical_formula_sum   'In1 B1 W2'
_cell_volume   62.22
_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  0.75  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.14  0.84  0.65  1.0
  W  W3  1  0.47  0.16  0.98  1.0

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