data_TlCrIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   3.77
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCrIn2
_chemical_formula_sum   'Tl1 Cr1 In2'
_cell_volume   85.33
_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  0.83  0.89  0.18  1.0
  Cr  Cr0  1  0.0  0.0  0.8  1.0
  In  In1  1  0.83  0.89  0.0  1.0
  In  In2  1  0.0  0.0  0.5  1.0

data_TlCrIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   3.77
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCrIn2
_chemical_formula_sum   'Tl1 Cr1 In2'
_cell_volume   85.33
_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  0.83  0.89  0.18  1.0
  Cr  Cr1  1  0.0  0.0  0.8  1.0
  In  In2  1  0.0  0.0  0.5  1.0
  In  In3  1  0.83  0.89  0.0  1.0

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