data_BaV2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   6.95
_cell_angle_alpha   145.0
_cell_angle_beta   145.0
_cell_angle_gamma   50.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaV2Cl
_chemical_formula_sum   'Ba1 V2 Cl1'
_cell_volume   109.94
_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  0.29  1.0
  V  V2  1  0.09  0.0  0.15  1.0
  V  V3  1  0.0  0.09  0.15  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_BaV2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   115.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaV2Cl
_chemical_formula_sum   'Ba2 V4 Cl2'
_cell_volume   219.89
_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  0.0  0.0  0.71  1.0
  V  V1  4  0.05  0.05  0.94  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Ba V V Cl