data_CaV2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   5.86
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaV2Cl
_chemical_formula_sum   'Ca1 V2 Cl1'
_cell_volume   83.27
_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  0.57  0.0  0.26  1.0
  V  V2  1  0.36  0.93  0.39  1.0
  V  V3  1  0.78  0.93  0.12  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   3.15
_cell_length_b   4.51
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaV2Cl
_chemical_formula_sum   'Ca1 V2 Cl1'
_cell_volume   83.27
_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  0.43  0.74  0.0  1.0
  V  V1  1  0.22  0.88  0.07  1.0
  V  V2  1  0.64  0.61  0.07  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ca V V Cl