data_Hg2WSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   33.72
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2WSe
_chemical_formula_sum   'Hg2 W1 Se1'
_cell_volume   82.56
_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  0.0  0.0  0.29  1.0
  Hg  Hg1  1  0.18  0.0  0.36  1.0
  W  W3  1  0.18  0.0  0.47  1.0
  Se  Se2  1  0.0  0.0  0.24  1.0

data_Hg2WSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.36
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   106.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2WSe
_chemical_formula_sum   'Hg2 W1 Se1'
_cell_volume   82.56
_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  0.64  0.18  0.64  1.0
  Hg  Hg1  1  0.71  0.0  0.71  1.0
  W  W2  1  0.53  0.18  0.53  1.0
  Se  Se3  1  0.76  0.0  0.76  1.0

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