data_TiFe2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.68
_cell_length_b   8.68
_cell_length_c   8.68
_cell_angle_alpha   18.35
_cell_angle_beta   18.35
_cell_angle_gamma   18.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe2W
_chemical_formula_sum   'Ti1 Fe2 W1'
_cell_volume   56.69
_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
  Ti  Ti2  1  0.0  0.0  0.98  1.0
  Fe  Fe0  1  0.0  0.0  0.45  1.0
  Fe  Fe1  1  0.0  0.0  0.51  1.0
  W  W3  1  0.0  0.0  0.06  1.0

data_TiFe2W
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.8
_cell_length_b   2.77
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   100.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiFe2W
_chemical_formula_sum   'Ti2 Fe4 W2'
_cell_volume   113.39
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ti  Ti0  2  -0.0  0.0  0.02  1.0
  Fe  Fe1  2  -0.0  0.0  0.49  1.0
  Fe  Fe2  2  -0.0  0.0  0.55  1.0
  W  W3  2  -0.0  0.0  0.94  1.0

Ti Fe Fe W