data_FeW3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   143.71
_cell_angle_beta   128.76
_cell_angle_gamma   64.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeW3
_chemical_formula_sum   'Fe1 W3'
_cell_volume   60.7
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.59  0.0  0.16  1.0
  W  W2  1  0.0  0.0  0.32  1.0
  W  W3  1  0.0  0.21  0.17  1.0

data_FeW3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.42
_cell_length_c   5.11
_cell_angle_alpha   115.62
_cell_angle_beta   108.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeW3
_chemical_formula_sum   'Fe1 W3'
_cell_volume   60.7
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.0  0.16  0.57  1.0
  W  W2  1  0.0  0.32  0.32  1.0
  W  W3  1  0.79  0.96  0.96  1.0

Fe W W W
Fe W W W 0 3 o o o 0 2 o o o 1 2 + o o 2 3 o o o 