data_GeW2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   3.35
_cell_angle_alpha   106.58
_cell_angle_beta   106.58
_cell_angle_gamma   114.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeW2Se
_chemical_formula_sum   'Ge1 W2 Se1'
_cell_volume   67.95
_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
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  W  W2  1  0.49  0.84  0.42  1.0
  W  W3  1  0.49  0.16  0.42  1.0
  Se  Se1  1  0.76  0.0  0.0  1.0

data_GeW2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.7
_cell_length_c   5.14
_cell_angle_alpha   115.4
_cell_angle_beta   106.58
_cell_angle_gamma   95.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeW2Se
_chemical_formula_sum   'Ge1 W2 Se1'
_cell_volume   67.95
_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
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.26  0.84  0.33  1.0
  W  W2  1  0.58  0.16  0.66  1.0
  Se  Se3  1  0.0  0.0  0.76  1.0

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