data_Co2SiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   5.96
_cell_angle_alpha   99.94
_cell_angle_beta   99.94
_cell_angle_gamma   43.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2SiHg
_chemical_formula_sum   'Co2 Si1 Hg1'
_cell_volume   57.69
_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
  Co  Co0  1  0.96  0.0  0.05  1.0
  Co  Co1  1  0.92  0.0  0.8  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.94  0.0  0.93  1.0

data_Co2SiHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   3.77
_cell_length_c   5.96
_cell_angle_alpha   99.94
_cell_angle_beta   90.0
_cell_angle_gamma   111.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2SiHg
_chemical_formula_sum   'Co2 Si1 Hg1'
_cell_volume   57.69
_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
  Co  Co0  1  0.0  0.04  0.95  1.0
  Co  Co1  1  0.0  0.08  0.2  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.06  0.07  1.0

Co Co Si Hg
Co Co Si Hg 0 2 + o o 1 3 o o o 2 3 - o - 