data_NiW2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   133.67
_cell_angle_beta   133.67
_cell_angle_gamma   67.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiW2Se
_chemical_formula_sum   'Ni1 W2 Se1'
_cell_volume   59.67
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  W  W2  1  0.0  0.0  0.05  1.0
  W  W3  1  0.0  0.92  0.03  1.0
  Se  Se1  1  0.92  0.0  0.03  1.0

data_NiW2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   4.88
_cell_angle_alpha   113.16
_cell_angle_beta   113.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiW2Se
_chemical_formula_sum   'Ni1 W2 Se1'
_cell_volume   59.67
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.05  0.05  0.05  1.0
  W  W2  1  0.11  0.03  0.11  1.0
  Se  Se3  1  0.03  0.11  0.11  1.0

Ni W W Se