data_CoHgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   143.63
_cell_angle_beta   143.63
_cell_angle_gamma   52.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoHgSe2
_chemical_formula_sum   'Co1 Hg1 Se2'
_cell_volume   78.86
_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  0.0  0.0  1.0
  Hg  Hg1  1  0.9  0.0  0.73  1.0
  Se  Se2  1  0.0  0.0  0.46  1.0
  Se  Se3  1  0.0  0.9  0.73  1.0

data_CoHgSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   6.09
_cell_angle_alpha   108.18
_cell_angle_beta   108.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoHgSe2
_chemical_formula_sum   'Co1 Hg1 Se2'
_cell_volume   78.86
_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  0.0  0.0  1.0
  Hg  Hg1  1  0.27  0.0  0.17  1.0
  Se  Se2  1  0.17  0.9  0.17  1.0
  Se  Se3  1  0.54  0.0  0.54  1.0

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