data_TlFe2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   6.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2W
_chemical_formula_sum   'Tl1 Fe2 W1'
_cell_volume   61.85
_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
  Tl  Tl2  1  0.53  0.53  0.14  1.0
  Fe  Fe0  1  0.53  0.53  0.24  1.0
  Fe  Fe1  1  0.0  0.0  0.13  1.0
  W  W3  1  0.0  0.0  0.38  1.0

data_TlFe2W
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   6.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlFe2W
_chemical_formula_sum   'Tl2 Fe4 W2'
_cell_volume   123.71
_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
  Tl  Tl0  2  0.03  0.5  0.14  1.0
  Fe  Fe1  2  0.0  0.0  0.13  1.0
  Fe  Fe2  2  0.03  0.5  0.24  1.0
  W  W3  2  0.0  0.0  0.38  1.0

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