data_CaCoHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   131.37
_cell_angle_beta   131.37
_cell_angle_gamma   71.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoHg2
_chemical_formula_sum   'Ca1 Co1 Hg2'
_cell_volume   80.91
_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
  Co  Co1  1  0.0  0.0  0.29  1.0
  Hg  Hg2  1  0.0  0.17  0.14  1.0
  Hg  Hg3  1  0.17  0.0  0.14  1.0

data_CaCoHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   125.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaCoHg2
_chemical_formula_sum   'Ca2 Co2 Hg4'
_cell_volume   161.83
_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
  Co  Co1  2  0.21  0.5  0.71  1.0
  Hg  Hg2  4  0.44  0.41  0.03  1.0

Ca Co Hg Hg
Ca Co Hg Hg 0 2 o o o 0 3 o o o 0 1 o o o 1 2 o o o 1 3 o o o 