data_BaB2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   142.77
_cell_angle_beta   138.67
_cell_angle_gamma   56.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaB2Cl
_chemical_formula_sum   'Ba1 B2 Cl1'
_cell_volume   92.46
_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  0.41  1.0
  B  B0  1  0.0  0.17  0.7  1.0
  B  B1  1  0.96  0.0  0.72  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

data_BaB2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   4.35
_cell_length_c   6.16
_cell_angle_alpha   110.67
_cell_angle_beta   108.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaB2Cl
_chemical_formula_sum   'Ba1 B2 Cl1'
_cell_volume   92.46
_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  0.59  0.59  0.59  1.0
  B  B1  1  0.25  0.28  0.25  1.0
  B  B2  1  0.3  0.47  0.47  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ba B B Cl