data_NaHgSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12
_cell_length_b   7.1
_cell_length_c   3.32
_cell_angle_alpha   76.81
_cell_angle_beta   76.2
_cell_angle_gamma   26.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHgSe
_chemical_formula_sum   'Na1 Hg1 Se1'
_cell_volume   74.01
_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
  Na  Na1  1  0.32  0.38  0.13  1.0
  Hg  Hg0  1  0.32  0.38  0.03  1.0
  Se  Se2  1  0.32  0.38  0.28  1.0

data_NaHgSe
_symmetry_space_group_name_H-M   Imm2
_cell_length_a   3.32
_cell_length_b   13.43
_cell_length_c   3.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   44
_chemical_formula_structural   NaHgSe
_chemical_formula_sum   'Na2 Hg2 Se2'
_cell_volume   148.06
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z+1/2'
  6  '-x+1/2, -y+1/2, z+1/2'
  7  '-x+1/2, y+1/2, z+1/2'
  8  'x+1/2, -y+1/2, z+1/2'
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
  Na  Na0  2  0.0  0.0  0.55  1.0
  Hg  Hg1  2  0.0  0.0  0.65  1.0
  Se  Se2  2  0.0  0.0  0.4  1.0

Na Hg Se
Na Hg Se 0 1 o o o 0 2 o o o 