data_YTlCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.2
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   95.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTlCr2
_chemical_formula_sum   'Y1 Tl1 Cr2'
_cell_volume   72.95
_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
  Y  Y3  1  0.13  0.0  0.7  1.0
  Tl  Tl2  1  0.81  0.6  0.32  1.0
  Cr  Cr0  1  0.95  0.6  0.51  1.0
  Cr  Cr1  1  0.32  0.0  0.4  1.0

data_YTlCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.2
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   95.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTlCr2
_chemical_formula_sum   'Y1 Tl1 Cr2'
_cell_volume   72.95
_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
  Y  Y0  1  0.13  0.0  0.7  1.0
  Tl  Tl1  1  0.81  0.6  0.32  1.0
  Cr  Cr2  1  0.32  0.0  0.4  1.0
  Cr  Cr3  1  0.95  0.6  0.51  1.0

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