data_Ca2VHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   5.36
_cell_angle_alpha   110.97
_cell_angle_beta   110.97
_cell_angle_gamma   35.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VHg
_chemical_formula_sum   'Ca2 V1 Hg1'
_cell_volume   108.0
_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  0.14  0.0  0.18  1.0
  Ca  Ca1  1  0.22  0.0  0.51  1.0
  V  V3  1  0.6  0.0  0.27  1.0
  Hg  Hg2  1  0.52  0.0  0.5  1.0

data_Ca2VHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   5.36
_cell_length_c   6.12
_cell_angle_alpha   110.97
_cell_angle_beta   107.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VHg
_chemical_formula_sum   'Ca2 V1 Hg1'
_cell_volume   108.0
_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  0.18  0.14  1.0
  Ca  Ca1  1  0.0  0.51  0.22  1.0
  V  V2  1  0.0  0.27  0.6  1.0
  Hg  Hg3  1  0.0  0.5  0.52  1.0

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