data_CaVCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.74
_cell_angle_alpha   94.45
_cell_angle_beta   94.45
_cell_angle_gamma   42.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaVCl2
_chemical_formula_sum   'Ca1 V1 Cl2'
_cell_volume   104.51
_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  0.0  0.0  1.0
  V  V3  1  0.58  0.0  0.86  1.0
  Cl  Cl1  1  0.78  0.0  0.46  1.0
  Cl  Cl2  1  0.39  0.0  0.26  1.0

data_CaVCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   5.18
_cell_length_c   5.74
_cell_angle_alpha   94.45
_cell_angle_beta   90.0
_cell_angle_gamma   111.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaVCl2
_chemical_formula_sum   'Ca1 V1 Cl2'
_cell_volume   104.51
_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  0.0  0.0  1.0
  V  V1  1  0.0  0.42  0.14  1.0
  Cl  Cl2  1  0.0  0.22  0.54  1.0
  Cl  Cl3  1  0.0  0.61  0.74  1.0

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