data_TlInCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   6.27
_cell_angle_alpha   151.97
_cell_angle_beta   138.06
_cell_angle_gamma   51.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlInCu2
_chemical_formula_sum   'Tl1 In1 Cu2'
_cell_volume   77.07
_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  0.24  0.06  1.0
  In  In2  1  0.0  0.0  0.47  1.0
  Cu  Cu0  1  0.0  0.0  0.38  1.0
  Cu  Cu1  1  0.52  0.0  0.4  1.0

data_TlInCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.49
_cell_length_c   6.27
_cell_angle_alpha   110.97
_cell_angle_beta   104.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlInCu2
_chemical_formula_sum   'Tl1 In1 Cu2'
_cell_volume   77.07
_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  0.76  0.82  0.82  1.0
  In  In1  1  0.0  0.47  0.47  1.0
  Cu  Cu2  1  0.0  0.38  0.38  1.0
  Cu  Cu3  1  0.0  0.4  0.88  1.0

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