data_CrHgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   5.59
_cell_length_c   3.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHgSe2
_chemical_formula_sum   'Cr1 Hg1 Se2'
_cell_volume   87.45
_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
  Cr  Cr0  1  0.52  0.0  0.36  1.0
  Hg  Hg1  1  0.38  0.79  0.67  1.0
  Se  Se2  1  0.53  0.0  0.33  1.0
  Se  Se3  1  0.42  0.79  0.57  1.0

data_CrHgSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHgSe2
_chemical_formula_sum   'Cr1 Hg1 Se2'
_cell_volume   87.45
_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
  Cr  Cr0  1  0.48  0.64  0.0  1.0
  Hg  Hg1  1  0.62  0.33  0.21  1.0
  Se  Se2  1  0.47  0.67  0.0  1.0
  Se  Se3  1  0.58  0.43  0.21  1.0

Cr Hg Se Se
Cr Hg Se Se 0 2 o o o 1 3 o o o 