data_MgVHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   136.22
_cell_angle_beta   136.22
_cell_angle_gamma   63.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgVHg2
_chemical_formula_sum   'Mg1 V1 Hg2'
_cell_volume   81.22
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.07  0.0  0.36  1.0
  Hg  Hg0  1  0.0  0.0  0.72  1.0
  Hg  Hg1  1  0.0  0.07  0.36  1.0

data_MgVHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   5.56
_cell_angle_alpha   111.89
_cell_angle_beta   111.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgVHg2
_chemical_formula_sum   'Mg1 V1 Hg2'
_cell_volume   81.22
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  V  V1  1  0.64  0.0  0.71  1.0
  Hg  Hg2  1  0.28  0.0  0.28  1.0
  Hg  Hg3  1  0.71  0.07  0.71  1.0

Mg V Hg Hg