data_Ca2VHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.9
_cell_length_c   7.3
_cell_angle_alpha   90.0
_cell_angle_beta   91.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VHg
_chemical_formula_sum   'Ca2 V1 Hg1'
_cell_volume   106.89
_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  0.81  0.95  0.83  1.0
  Ca  Ca1  1  0.7  0.95  0.46  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.88  0.0  0.65  1.0

data_Ca2VHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   3.9
_cell_length_c   7.3
_cell_angle_alpha   90.0
_cell_angle_beta   91.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VHg
_chemical_formula_sum   'Ca2 V1 Hg1'
_cell_volume   106.89
_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  0.7  0.95  0.46  1.0
  Ca  Ca1  1  0.81  0.95  0.83  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.88  0.0  0.65  1.0

Ca Ca V Hg
Ca Ca V Hg 0 3 o + o 0 2 + + + 1 3 o + o 