data_CaYMn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYMn3
_chemical_formula_sum   'Ca1 Y1 Mn3'
_cell_volume   120.69
_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  0.0  0.0  0.0  1.0
  Y  Y0  1  0.47  0.47  0.47  1.0
  Mn  Mn2  1  0.0  0.47  0.0  1.0
  Mn  Mn3  1  0.0  0.0  0.47  1.0
  Mn  Mn4  1  0.47  0.0  0.0  1.0

data_CaYMn3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaYMn3
_chemical_formula_sum   'Ca3 Y3 Mn9'
_cell_volume   362.06
_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
  Y  Y1  3  0.0  0.0  0.47  1.0
  Mn  Mn2  9  0.18  0.35  0.82  1.0

Ca Y Mn Mn Mn
CaYMn3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ca(1) is bonded to six equivalent Mn(1) atoms to form CaMn6 octahedra that share corners with six equivalent Ca(1)Mn6 octahedra and faces with eight equivalent Y(1)Mn12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.33 Å) and three longer (2.61 Å) Ca(1)-Mn(1) bond lengths. Y(1) is bonded to twelve equivalent Mn(1) atoms to form YMn12 cuboctahedra that share corners with twelve equivalent Y(1)Mn12 cuboctahedra, faces with six equivalent Y(1)Mn12 cuboctahedra, and faces with eight equivalent Ca(1)Mn6 octahedra. There are a spread of Y(1)-Mn(1) bond distances ranging from 3.29-3.70 Å. Mn(1) is bonded in a distorted linear geometry to two equivalent Ca(1) and four equivalent Y(1) atoms.