data_LiV2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   5.23
_cell_angle_alpha   97.94
_cell_angle_beta   97.94
_cell_angle_gamma   33.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiV2Hg
_chemical_formula_sum   'Li1 V2 Hg1'
_cell_volume   63.08
_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
  Li  Li1  1  0.66  0.0  0.77  1.0
  V  V2  1  0.09  0.0  0.22  1.0
  V  V3  1  0.54  0.0  0.01  1.0
  Hg  Hg0  1  0.04  0.0  0.76  1.0

data_LiV2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   4.69
_cell_length_c   5.23
_cell_angle_alpha   97.94
_cell_angle_beta   90.0
_cell_angle_gamma   106.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiV2Hg
_chemical_formula_sum   'Li1 V2 Hg1'
_cell_volume   63.08
_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
  Li  Li0  1  0.0  0.34  0.23  1.0
  V  V1  1  0.0  0.46  0.99  1.0
  V  V2  1  0.0  0.91  0.78  1.0
  Hg  Hg3  1  0.0  0.96  0.24  1.0

Li V V Hg
Li V V Hg 0 2 o o + 0 1 + o + 0 3 + o o 1 3 o o - 1 3 o o o 1 2 - o o 1 2 o o o 1 1 + - o 