data_CaCoHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   5.73
_cell_angle_alpha   109.73
_cell_angle_beta   109.73
_cell_angle_gamma   50.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoHg2
_chemical_formula_sum   'Ca1 Co1 Hg2'
_cell_volume   91.52
_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  0.19  0.0  0.66  1.0
  Hg  Hg2  1  0.43  0.0  0.58  1.0
  Hg  Hg3  1  0.95  0.0  0.73  1.0

data_CaCoHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.72
_cell_length_c   5.73
_cell_angle_alpha   109.73
_cell_angle_beta   90.0
_cell_angle_gamma   115.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoHg2
_chemical_formula_sum   'Ca1 Co1 Hg2'
_cell_volume   91.52
_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  0.81  0.34  1.0
  Hg  Hg2  1  0.0  0.05  0.27  1.0
  Hg  Hg3  1  0.0  0.57  0.42  1.0

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