data_CaMnZn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnZn4
_chemical_formula_sum   'Ca1 Mn1 Zn4'
_cell_volume   101.55
_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  0.85  0.85  0.85  1.0
  Zn  Zn2  1  0.79  0.79  0.62  1.0
  Zn  Zn3  1  0.79  0.62  0.79  1.0
  Zn  Zn4  1  0.62  0.79  0.79  1.0
  Zn  Zn5  1  0.62  0.62  0.62  1.0

data_CaMnZn4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaMnZn4
_chemical_formula_sum   'Ca3 Mn3 Zn12'
_cell_volume   304.65
_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  3  0.0  0.0  0.15  1.0
  Zn  Zn2  9  0.11  0.06  0.27  1.0
  Zn  Zn3  3  0.0  0.0  0.38  1.0

Ca Mn Zn Zn Zn Zn
CaMnZn4 crystallizes in the trigonal R3m space group. Ca(1) is bonded to one Mn(1), three equivalent Zn(1), and three equivalent Zn(2) atoms to form distorted corner-sharing CaMnZn6 tetrahedra. The Ca(1)-Mn(1) bond length is 1.90 Å. All Ca(1)-Zn(1) bond lengths are 2.65 Å. All Ca(1)-Zn(2) bond lengths are 3.08 Å. Mn(1) is bonded in a distorted single-bond geometry to one Ca(1), three equivalent Zn(1), and three equivalent Zn(2) atoms. All Mn(1)-Zn(1) bond lengths are 1.63 Å. All Mn(1)-Zn(2) bond lengths are 3.29 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(2) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Mn(1), and three equivalent Zn(1) atoms. All Zn(2)-Zn(1) bond lengths are 1.51 Å. In the second Zn site, Zn(1) is bonded in a 5-coordinate geometry to one Ca(1), one Mn(1), one Zn(2), and two equivalent Zn(1) atoms. Both Zn(1)-Zn(1) bond lengths are 0.87 Å.