data_LaTlCr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTlCr4
_chemical_formula_sum   'La1 Tl1 Cr4'
_cell_volume   100.61
_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
  La  La4  1  0.0  0.0  0.0  1.0
  Tl  Tl5  1  0.85  0.85  0.85  1.0
  Cr  Cr0  1  0.76  0.76  0.62  1.0
  Cr  Cr1  1  0.76  0.62  0.76  1.0
  Cr  Cr2  1  0.62  0.76  0.76  1.0
  Cr  Cr3  1  0.62  0.62  0.62  1.0

data_LaTlCr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaTlCr4
_chemical_formula_sum   'La3 Tl3 Cr12'
_cell_volume   301.82
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  La  La0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.15  1.0
  Cr  Cr2  9  0.09  0.05  0.29  1.0
  Cr  Cr3  3  0.0  0.0  0.38  1.0

La Tl Cr Cr Cr Cr
La Tl Cr Cr Cr Cr 0 1 - - - 1 4 o o o 1 3 o o o 1 2 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
LaCr4Tl crystallizes in the trigonal R3m space group. La(1) is bonded in a distorted tetrahedral geometry to three equivalent Cr(1) and one Tl(1) atom. All La(1)-Cr(1) bond lengths are 2.67 Å. The La(1)-Tl(1) bond length is 1.97 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(2) is bonded in a 3-coordinate geometry to three equivalent Cr(1) atoms. All Cr(2)-Cr(1) bond lengths are 1.24 Å. In the second Cr site, Cr(1) is bonded in a 5-coordinate geometry to one La(1), one Cr(2), two equivalent Cr(1), and one Tl(1) atom. Both Cr(1)-Cr(1) bond lengths are 0.71 Å. The Cr(1)-Tl(1) bond length is 1.73 Å. Tl(1) is bonded in a distorted single-bond geometry to one La(1) and three equivalent Cr(1) atoms.