data_KBa2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   11.38
_cell_angle_alpha   95.95
_cell_angle_beta   95.95
_cell_angle_gamma   50.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2V
_chemical_formula_sum   'K1 Ba2 V1'
_cell_volume   210.19
_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  0.42  0.0  0.63  1.0
  Ba  Ba1  1  0.14  0.0  0.67  1.0
  V  V3  1  0.78  0.0  0.65  1.0

data_KBa2V
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   4.9
_cell_length_c   11.38
_cell_angle_alpha   95.95
_cell_angle_beta   90.0
_cell_angle_gamma   115.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2V
_chemical_formula_sum   'K1 Ba2 V1'
_cell_volume   210.19
_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
  Ba  Ba1  1  0.0  0.58  0.37  1.0
  Ba  Ba2  1  0.0  0.86  0.33  1.0
  V  V3  1  0.0  0.22  0.35  1.0

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