data_CaV2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   124.67
_cell_angle_beta   124.67
_cell_angle_gamma   82.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaV2Cl
_chemical_formula_sum   'Ca1 V2 Cl1'
_cell_volume   72.03
_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
  Ca  Ca0  1  0.0  0.23  0.81  1.0
  V  V2  1  0.23  0.0  0.81  1.0
  V  V3  1  0.0  0.0  0.62  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_CaV2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   4.8
_cell_angle_alpha   117.66
_cell_angle_beta   117.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaV2Cl
_chemical_formula_sum   'Ca1 V2 Cl1'
_cell_volume   72.03
_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
  Ca  Ca0  1  0.42  0.23  0.42  1.0
  V  V1  1  0.19  0.0  0.42  1.0
  V  V2  1  0.38  0.0  0.38  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ca V V Cl
Ca V V Cl 0 2 o o o 0 3 o o + 1 2 o o o 1 3 o o + 2 3 o o + 