data_BaCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   131.65
_cell_angle_beta   131.65
_cell_angle_gamma   70.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCl3
_chemical_formula_sum   'Ba1 Cl3'
_cell_volume   108.7
_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  0.0  0.0  0.76  1.0
  Cl  Cl1  1  0.0  0.39  0.38  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.39  0.0  0.38  1.0

data_BaCl3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.76
_cell_length_b   6.76
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   125.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCl3
_chemical_formula_sum   'Ba2 Cl6'
_cell_volume   217.39
_cell_formula_units_Z   2
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  0.24  0.0  0.24  1.0
  Cl  Cl1  4  0.32  0.31  0.01  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Ba Cl Cl Cl