data_PtWSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   137.7
_cell_angle_beta   137.7
_cell_angle_gamma   61.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PtWSe2
_chemical_formula_sum   'Pt1 W1 Se2'
_cell_volume   68.07
_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
  Pt  Pt0  1  0.0  0.93  0.29  1.0
  W  W3  1  0.0  0.0  0.59  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.93  0.0  0.29  1.0

data_PtWSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   5.34
_cell_angle_alpha   111.15
_cell_angle_beta   111.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PtWSe2
_chemical_formula_sum   'Pt1 W1 Se2'
_cell_volume   68.07
_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
  Pt  Pt0  1  0.37  0.29  0.37  1.0
  W  W1  1  0.59  0.59  0.59  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.29  0.37  0.37  1.0

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