data_K2VB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   6.21
_cell_angle_alpha   145.07
_cell_angle_beta   145.07
_cell_angle_gamma   50.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2VB
_chemical_formula_sum   'K2 V1 B1'
_cell_volume   77.96
_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  0.86  0.81  1.0
  K  K2  1  0.86  0.0  0.81  1.0
  V  V3  1  0.0  0.0  0.62  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_K2VB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   115.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2VB
_chemical_formula_sum   'K4 V2 B2'
_cell_volume   155.92
_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  4  0.43  0.43  0.05  1.0
  V  V1  2  0.0  0.0  0.38  1.0
  B  B2  2  0.0  0.0  0.0  1.0

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