data_CaMn4Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn4Tl
_chemical_formula_sum   'Ca1 Mn4 Tl1'
_cell_volume   109.49
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.75  0.75  0.84  1.0
  Mn  Mn2  1  0.75  0.84  0.75  1.0
  Mn  Mn3  1  0.84  0.75  0.75  1.0
  Mn  Mn4  1  0.84  0.84  0.84  1.0
  Tl  Tl5  1  0.7  0.7  0.7  1.0

data_CaMn4Tl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   13.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaMn4Tl
_chemical_formula_sum   'Ca3 Mn12 Tl3'
_cell_volume   328.46
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Mn  Mn1  9  0.03  0.06  0.22  1.0
  Mn  Mn2  3  0.0  0.0  0.16  1.0
  Tl  Tl3  3  0.0  0.0  0.3  1.0

Ca Mn Mn Mn Mn Tl
CaMn4Tl crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted single-bond geometry to one Mn(2) and three equivalent Tl(1) atoms. The Ca(1)-Mn(2) bond length is 2.11 Å. All Ca(1)-Tl(1) bond lengths are 3.12 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to one Mn(2), two equivalent Mn(1), and one Tl(1) atom. The Mn(1)-Mn(2) bond length is 0.79 Å. Both Mn(1)-Mn(1) bond lengths are 0.45 Å. The Mn(1)-Tl(1) bond length is 1.18 Å. In the second Mn site, Mn(2) is bonded in a distorted single-bond geometry to one Ca(1) and three equivalent Mn(1) atoms. Tl(1) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Mn(1) atoms.