data_CsYMn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsYMn3
_chemical_formula_sum   'Cs1 Y1 Mn3'
_cell_volume   125.02
_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
  Cs  Cs0  1  0.5  0.5  0.5  1.0
  Y  Y1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.0  0.5  0.0  1.0
  Mn  Mn3  1  0.0  0.0  0.5  1.0
  Mn  Mn4  1  0.5  0.0  0.0  1.0

data_CsYMn3
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   CsYMn3
_chemical_formula_sum   'Cs1 Y1 Mn3'
_cell_volume   125.02
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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
  Cs  Cs0  1  0.5  0.5  0.5  1.0
  Y  Y1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  3  0.0  0.0  0.5  1.0

Cs Y Mn Mn Mn
CsYMn3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Cs(1) is bonded to twelve equivalent Mn(1) atoms to form CsMn12 cuboctahedra that share corners with twelve equivalent Cs(1)Mn12 cuboctahedra, faces with six equivalent Cs(1)Mn12 cuboctahedra, and faces with eight equivalent Y(1)Mn6 octahedra. All Cs(1)-Mn(1) bond lengths are 3.54 Å. Y(1) is bonded to six equivalent Mn(1) atoms to form YMn6 octahedra that share corners with six equivalent Y(1)Mn6 octahedra and faces with eight equivalent Cs(1)Mn12 cuboctahedra. The corner-sharing octahedra are not tilted. All Y(1)-Mn(1) bond lengths are 2.50 Å. Mn(1) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Y(1) atoms.