data_CaMn4V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn4V
_chemical_formula_sum   'Ca1 Mn4 V1'
_cell_volume   83.88
_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  0.34  0.34  0.6  1.0
  Mn  Mn2  1  0.34  0.6  0.34  1.0
  Mn  Mn3  1  0.6  0.34  0.34  1.0
  Mn  Mn4  1  0.6  0.6  0.6  1.0
  V  V5  1  0.21  0.21  0.21  1.0

data_CaMn4V
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   12.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaMn4V
_chemical_formula_sum   'Ca3 Mn12 V3'
_cell_volume   251.65
_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  9  0.09  0.17  0.57  1.0
  Mn  Mn2  3  0.0  0.0  0.4  1.0
  V  V3  3  0.0  0.0  0.79  1.0

Ca Mn Mn Mn Mn V
CaVMn4 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 10-coordinate geometry to four equivalent V(1), three equivalent Mn(1), and three equivalent Mn(2) atoms. There is one shorter (2.55 Å) and three longer (3.19 Å) Ca(1)-V(1) bond lengths. All Ca(1)-Mn(1) bond lengths are 2.40 Å. All Ca(1)-Mn(2) bond lengths are 2.93 Å. V(1) is bonded in a 13-coordinate geometry to four equivalent Ca(1), three equivalent Mn(2), and six equivalent Mn(1) atoms. All V(1)-Mn(2) bond lengths are 2.93 Å. There are three shorter (2.51 Å) and three longer (2.74 Å) V(1)-Mn(1) bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent V(1), one Mn(2), and two equivalent Mn(1) atoms. The Mn(1)-Mn(2) bond length is 2.22 Å. Both Mn(1)-Mn(1) bond lengths are 1.28 Å. In the second Mn site, Mn(2) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent V(1), and three equivalent Mn(1) atoms.