data_BaB2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   4.94
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaB2Cl
_chemical_formula_sum   'Ba1 B2 Cl1'
_cell_volume   101.02
_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  0.65  0.47  0.0  1.0
  B  B0  1  0.48  0.0  0.1  1.0
  B  B1  1  0.82  0.0  0.1  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   3.3
_cell_length_b   4.94
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaB2Cl
_chemical_formula_sum   'Ba1 B2 Cl1'
_cell_volume   101.02
_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  0.65  0.47  -0.0  1.0
  B  B1  1  0.48  0.0  0.1  1.0
  B  B2  1  0.82  0.0  0.1  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ba B B Cl
Ba B B Cl 0 1 o o o 0 1 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o + o 1 2 o o o 2 3 + o o 