data_BaHI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHI
_chemical_formula_sum   'Ba2 H2 I2'
_cell_volume   179.17
_cell_formula_units_Z   2
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  0.38  0.0  0.58  1.0
  Ba  Ba1  1  0.0  0.38  0.36  1.0
  H  H2  1  0.38  0.38  0.0  1.0
  H  H3  1  0.0  0.0  0.0  1.0
  I  I4  1  0.0  0.38  0.25  1.0
  I  I5  1  0.38  0.0  0.68  1.0

data_BaHI
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaHI
_chemical_formula_sum   'Ba4 H4 I4'
_cell_volume   358.35
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.36  1.0
  Ba  Ba1  2  0.38  0.0  0.58  1.0
  H  H2  4  0.19  0.19  -0.0  1.0
  I  I3  2  0.0  0.0  0.25  1.0
  I  I4  2  0.38  0.0  0.68  1.0

Ba Ba H H I I
Ba Ba H H I I 0 5 o o o 1 4 o o o 2 3 o o o 2 4 o o o 2 5 o o - 3 5 o o - 3 4 o o o 