data_K2VHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74
_cell_length_b   6.74
_cell_length_c   5.24
_cell_angle_alpha   111.42
_cell_angle_beta   111.42
_cell_angle_gamma   35.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2VHg
_chemical_formula_sum   'K2 V1 Hg1'
_cell_volume   128.81
_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  0.53  0.0  0.59  1.0
  K  K2  1  0.28  0.0  0.25  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.41  0.0  0.42  1.0

data_K2VHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   5.24
_cell_length_c   6.74
_cell_angle_alpha   111.42
_cell_angle_beta   107.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2VHg
_chemical_formula_sum   'K2 V1 Hg1'
_cell_volume   128.81
_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  0.25  0.28  1.0
  K  K1  1  0.0  0.59  0.53  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.42  0.41  1.0

K K V Hg
K K V Hg 0 3 o o o 1 3 o o o 1 2 o o o 