data_CoHg2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   131.52
_cell_angle_beta   131.52
_cell_angle_gamma   70.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoHg2Se
_chemical_formula_sum   'Co1 Hg2 Se1'
_cell_volume   78.28
_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  0.14  0.0  0.13  1.0
  Hg  Hg2  1  0.0  0.0  0.25  1.0
  Se  Se3  1  0.0  0.14  0.13  1.0

data_CoHg2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   5.22
_cell_angle_alpha   114.24
_cell_angle_beta   114.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoHg2Se
_chemical_formula_sum   'Co1 Hg2 Se1'
_cell_volume   78.28
_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  0.75  0.0  0.75  1.0
  Hg  Hg2  1  0.87  0.0  0.02  1.0
  Se  Se3  1  0.02  0.14  0.02  1.0

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