data_KHgSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.25
_cell_length_c   4.13
_cell_angle_alpha   71.18
_cell_angle_beta   70.3
_cell_angle_gamma   38.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHgSe
_chemical_formula_sum   'K1 Hg1 Se1'
_cell_volume   94.67
_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
  K  K1  1  0.89  0.96  0.69  1.0
  Hg  Hg0  1  0.89  0.96  0.46  1.0
  Se  Se2  1  0.89  0.96  0.94  1.0

data_KHgSe
_symmetry_space_group_name_H-M   Imm2
_cell_length_a   4.13
_cell_length_b   11.08
_cell_length_c   4.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   44
_chemical_formula_structural   KHgSe
_chemical_formula_sum   'K2 Hg2 Se2'
_cell_volume   189.41
_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
  K  K0  2  0.0  0.5  0.36  1.0
  Hg  Hg1  2  0.0  0.5  0.58  1.0
  Se  Se2  2  0.0  0.5  0.11  1.0

K Hg Se
K Hg Se 0 1 o o o 0 2 o o o 