data_CaMgHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgHg2
_chemical_formula_sum   'Ca1 Mg1 Hg2'
_cell_volume   93.03
_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  0.34  0.0  0.84  1.0
  Mg  Mg3  1  0.0  0.0  0.69  1.0
  Hg  Hg1  1  0.0  0.0  0.01  1.0
  Hg  Hg2  1  0.34  0.0  0.54  1.0

data_CaMgHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgHg2
_chemical_formula_sum   'Ca1 Mg1 Hg2'
_cell_volume   93.03
_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  0.34  0.0  0.84  1.0
  Mg  Mg1  1  0.0  0.0  0.69  1.0
  Hg  Hg2  1  0.0  0.0  0.01  1.0
  Hg  Hg3  1  0.34  0.0  0.54  1.0

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