data_KBa2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   6.38
_cell_angle_alpha   121.22
_cell_angle_beta   121.22
_cell_angle_gamma   87.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2V
_chemical_formula_sum   'K1 Ba2 V1'
_cell_volume   180.42
_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  K2  1  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.0  0.13  0.3  1.0
  Ba  Ba1  1  0.13  0.0  0.3  1.0
  V  V3  1  0.0  0.0  0.6  1.0

data_KBa2V
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.86
_cell_length_b   8.86
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   133.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KBa2V
_chemical_formula_sum   'K2 Ba4 V2'
_cell_volume   360.84
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ba  Ba1  4  0.43  0.43  0.17  1.0
  V  V2  2  0.0  0.0  0.6  1.0

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