data_HgWSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   42.4
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgWSe2
_chemical_formula_sum   'Hg1 W1 Se2'
_cell_volume   81.98
_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
  Hg  Hg0  1  0.5  0.0  0.36  1.0
  W  W3  1  0.0  0.0  0.94  1.0
  Se  Se1  1  0.0  0.0  0.38  1.0
  Se  Se2  1  0.5  0.0  0.76  1.0

data_HgWSe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.57
_cell_length_b   5.0
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   111.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   HgWSe2
_chemical_formula_sum   'Hg1 W1 Se2'
_cell_volume   81.98
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Hg  Hg0  1  0.36  0.0  0.36  1.0
  W  W1  1  0.94  0.5  0.94  1.0
  Se  Se2  1  0.38  0.5  0.38  1.0
  Se  Se3  1  0.76  0.0  0.76  1.0

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