data_Ba2BCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   6.44
_cell_length_c   6.44
_cell_angle_alpha   35.31
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BCl
_chemical_formula_sum   'Ba2 B1 Cl1'
_cell_volume   120.16
_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  Ba1  1  0.0  0.0  0.03  1.0
  Ba  Ba2  1  0.51  0.0  0.03  1.0
  B  B0  1  0.0  0.0  0.18  1.0
  Cl  Cl3  1  0.51  0.0  0.17  1.0

data_Ba2BCl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.9
_cell_length_b   5.02
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   107.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2BCl
_chemical_formula_sum   'Ba2 B1 Cl1'
_cell_volume   120.16
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.97  0.5  0.97  1.0
  Ba  Ba1  1  0.97  0.0  0.97  1.0
  B  B2  1  0.82  0.0  0.82  1.0
  Cl  Cl3  1  0.83  0.5  0.83  1.0

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