data_K2BaV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   120.62
_cell_angle_beta   120.62
_cell_angle_gamma   88.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaV
_chemical_formula_sum   'K2 Ba1 V1'
_cell_volume   184.39
_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  0.0  0.0  0.0  1.0
  K  K2  1  0.17  0.0  0.29  1.0
  Ba  Ba0  1  0.0  0.17  0.29  1.0
  V  V3  1  0.0  0.0  0.57  1.0

data_K2BaV
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   6.41
_cell_angle_alpha   119.69
_cell_angle_beta   119.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaV
_chemical_formula_sum   'K2 Ba1 V1'
_cell_volume   184.39
_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  K0  1  0.0  0.0  0.0  1.0
  K  K1  1  0.71  0.0  0.89  1.0
  Ba  Ba2  1  0.89  0.17  0.89  1.0
  V  V3  1  0.43  0.0  0.43  1.0

K K Ba V
K K Ba V 0 2 o o o 0 1 o o o 0 3 o o - 1 2 o o o 1 3 o o o 2 3 o o o 