data_CaMn4Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn4Al
_chemical_formula_sum   'Ca1 Mn4 Al1'
_cell_volume   82.56
_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  Ca1  1  0.73  0.73  0.73  1.0
  Mn  Mn2  1  0.58  0.58  0.33  1.0
  Mn  Mn3  1  0.58  0.33  0.58  1.0
  Mn  Mn4  1  0.33  0.58  0.58  1.0
  Mn  Mn5  1  0.33  0.33  0.33  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_CaMn4Al
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   11.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaMn4Al
_chemical_formula_sum   'Ca3 Mn12 Al3'
_cell_volume   247.69
_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  0.27  1.0
  Mn  Mn1  9  0.17  0.08  0.5  1.0
  Mn  Mn2  3  0.0  0.0  0.67  1.0
  Al  Al3  3  0.0  0.0  0.0  1.0

Ca Mn Mn Mn Mn Al
Ca Mn Mn Mn Mn Al 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 1 o o o 0 1 o o + 0 4 o o + 0 4 o + o 0 4 + o o 0 5 o + + 0 5 + o + 0 5 + + o 0 5 + + + 1 2 o o o 1 3 o o o 1 4 o o o 1 5 + + o 1 5 + o o 1 5 o + o 2 3 o o o 2 4 o o o 2 5 + o + 2 5 + o o 2 5 o o + 3 4 o o o 3 5 o + + 3 5 o + o 3 5 o o + 4 5 + o o 4 5 o + o 4 5 o o + 
CaMn4Al crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 3-coordinate geometry to three equivalent Mn(1), three equivalent Mn(2), and three equivalent Al(1) atoms. All Ca(1)-Mn(1) bond lengths are 2.44 Å. All Ca(1)-Mn(2) bond lengths are 2.93 Å. All Ca(1)-Al(1) bond lengths are 2.92 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(2), two equivalent Mn(1), and one Al(1) atom. The Mn(1)-Mn(2) bond length is 2.14 Å. Both Mn(1)-Mn(1) bond lengths are 1.24 Å. The Mn(1)-Al(1) bond length is 2.92 Å. In the second Mn site, Mn(2) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Mn(1), and three equivalent Al(1) atoms. All Mn(2)-Al(1) bond lengths are 2.82 Å. Al(1) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Mn(1), and three equivalent Mn(2) atoms.