data_Sr4TlCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   7.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4TlCr
_chemical_formula_sum   'Sr4 Tl1 Cr1'
_cell_volume   246.08
_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
  Sr  Sr1  1  0.22  0.22  0.73  1.0
  Sr  Sr2  1  0.22  0.73  0.22  1.0
  Sr  Sr3  1  0.73  0.22  0.22  1.0
  Sr  Sr4  1  0.73  0.73  0.73  1.0
  Tl  Tl5  1  0.46  0.46  0.46  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_Sr4TlCr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   17.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sr4TlCr
_chemical_formula_sum   'Sr12 Tl3 Cr3'
_cell_volume   738.23
_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
  Sr  Sr0  9  0.17  0.34  0.61  1.0
  Sr  Sr1  3  0.0  0.0  0.27  1.0
  Tl  Tl2  3  0.0  0.0  0.54  1.0
  Cr  Cr3  3  0.0  0.0  0.0  1.0

Sr Sr Sr Sr Tl Cr
Sr Sr Sr Sr Tl Cr 0 5 o o + 0 4 o o o 0 3 o - o 0 3 - o o 1 5 o + o 1 4 o o o 1 3 o o - 1 3 - o o 2 4 o o o 2 5 + o o 2 3 o o - 2 3 o - o 3 4 o o + 3 4 o + o 3 4 + o o 3 5 o + + 3 5 + o + 3 5 + + o 