data_Tl2FeMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   6.24
_cell_angle_alpha   151.08
_cell_angle_beta   135.07
_cell_angle_gamma   54.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2FeMo
_chemical_formula_sum   'Tl2 Fe1 Mo1'
_cell_volume   82.55
_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  0.0  0.0  0.14  1.0
  Tl  Tl3  1  0.0  0.38  0.53  1.0
  Fe  Fe0  1  0.0  0.0  0.04  1.0
  Mo  Mo1  1  0.56  0.0  0.4  1.0

data_Tl2FeMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.77
_cell_length_c   6.24
_cell_angle_alpha   112.47
_cell_angle_beta   104.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2FeMo
_chemical_formula_sum   'Tl2 Fe1 Mo1'
_cell_volume   82.55
_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  Tl0  1  0.47  0.86  0.86  1.0
  Tl  Tl1  1  0.86  0.86  0.86  1.0
  Fe  Fe2  1  0.96  0.96  0.96  1.0
  Mo  Mo3  1  0.16  0.6  0.16  1.0

Tl Tl Fe Mo