data_KV2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   6.0
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   91.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KV2Cl
_chemical_formula_sum   'K1 V2 Cl1'
_cell_volume   93.36
_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
  K  K1  1  0.56  0.0  0.42  1.0
  V  V2  1  0.83  1.0  0.83  1.0
  V  V3  1  0.29  1.0  0.01  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_KV2Cl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.21
_cell_length_b   6.0
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   91.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KV2Cl
_chemical_formula_sum   'K1 V2 Cl1'
_cell_volume   93.36
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  K  K0  1  0.56  0.0  0.42  1.0
  V  V1  1  0.29  0.0  0.01  1.0
  V  V2  1  0.83  0.0  0.83  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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