data_BaVCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   4.36
_cell_angle_alpha   111.17
_cell_angle_beta   111.17
_cell_angle_gamma   99.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaVCl2
_chemical_formula_sum   'Ba1 V1 Cl2'
_cell_volume   122.62
_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  0.79  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.68  0.77  0.81  1.0
  Cl  Cl2  1  0.68  0.23  0.81  1.0

data_BaVCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.36
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   99.37
_cell_angle_beta   111.17
_cell_angle_gamma   111.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaVCl2
_chemical_formula_sum   'Ba1 V1 Cl2'
_cell_volume   122.62
_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  0.79  0.0  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.81  0.68  0.23  1.0
  Cl  Cl3  1  0.81  0.68  0.77  1.0

Ba V Cl Cl