data_TlFeCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.87
_cell_length_b   8.87
_cell_length_c   8.87
_cell_angle_alpha   19.11
_cell_angle_beta   19.11
_cell_angle_gamma   19.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFeCu2
_chemical_formula_sum   'Tl1 Fe1 Cu2'
_cell_volume   65.32
_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  0.0  0.0  0.8  1.0
  Cu  Cu1  1  0.0  0.0  0.31  1.0

data_TlFeCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.1
_cell_length_b   2.94
_cell_length_c   8.87
_cell_angle_alpha   90.0
_cell_angle_beta   101.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlFeCu2
_chemical_formula_sum   'Tl2 Fe2 Cu4'
_cell_volume   130.64
_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  -0.0  0.0  0.94  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  Cu  Cu2  2  -0.0  0.0  0.69  1.0
  Cu  Cu3  2  -0.0  0.0  0.2  1.0

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