data_TlFeCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   3.4
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFeCu2
_chemical_formula_sum   'Tl1 Fe1 Cu2'
_cell_volume   62.09
_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  Tl3  1  0.0  0.0  0.06  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.49  0.7  0.88  1.0
  Cu  Cu1  1  0.49  0.7  0.24  1.0

data_TlFeCu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.4
_cell_length_b   2.98
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TlFeCu2
_chemical_formula_sum   'Tl1 Fe1 Cu2'
_cell_volume   62.09
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  0.06  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.7  0.5  0.24  1.0
  Cu  Cu3  1  0.7  0.5  0.88  1.0

Tl Fe Cu Cu
Tl Fe Cu Cu 0 1 o o o 0 2 o - - 0 2 - - - 0 3 o - o 0 3 - - o 1 2 o - - 1 2 - - - 1 3 o - o 1 3 - - o 2 3 o o + 