data_BaInB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   131.87
_cell_angle_beta   102.79
_cell_angle_gamma   96.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaInB2
_chemical_formula_sum   'Ba1 In1 B2'
_cell_volume   98.04
_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
  Ba  Ba2  1  0.0  0.0  0.5  1.0
  In  In3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.0  0.27  0.69  1.0
  B  B1  1  0.14  0.0  0.81  1.0

data_BaInB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.28
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   77.21
_cell_angle_beta   65.93
_cell_angle_gamma   65.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaInB2
_chemical_formula_sum   'Ba1 In1 B2'
_cell_volume   98.04
_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
  Ba  Ba0  1  0.5  0.0  0.5  1.0
  In  In1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.67  0.14  0.19  1.0
  B  B3  1  0.69  0.0  0.58  1.0

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