data_CaVHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   121.2
_cell_angle_beta   121.2
_cell_angle_gamma   87.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaVHg2
_chemical_formula_sum   'Ca1 V1 Hg2'
_cell_volume   90.73
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.65  1.0
  Hg  Hg1  1  0.0  0.49  0.83  1.0
  Hg  Hg2  1  0.49  0.0  0.83  1.0

data_CaVHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.05
_cell_length_b   7.05
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   133.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaVHg2
_chemical_formula_sum   'Ca2 V2 Hg4'
_cell_volume   181.47
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  V  V1  2  0.0  0.0  0.65  1.0
  Hg  Hg2  4  0.25  0.25  0.33  1.0

Ca V Hg Hg