data_LaYMn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYMn4
_chemical_formula_sum   'La1 Y1 Mn4'
_cell_volume   101.41
_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
  La  La0  1  0.85  0.85  0.85  1.0
  Y  Y5  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.76  0.76  0.64  1.0
  Mn  Mn2  1  0.76  0.64  0.76  1.0
  Mn  Mn3  1  0.64  0.76  0.76  1.0
  Mn  Mn4  1  0.64  0.64  0.64  1.0

data_LaYMn4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaYMn4
_chemical_formula_sum   'La3 Y3 Mn12'
_cell_volume   304.24
_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
  La  La0  3  0.0  0.0  0.15  1.0
  Y  Y1  3  0.0  0.0  0.0  1.0
  Mn  Mn2  9  0.08  0.04  0.28  1.0
  Mn  Mn3  3  0.0  0.0  0.36  1.0

La Y Mn Mn Mn Mn
La Y Mn Mn Mn Mn 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + + + 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
LaYMn4 crystallizes in the trigonal R3m space group. La(1) is bonded in a 4-coordinate geometry to one Y(1) and three equivalent Mn(1) atoms. The La(1)-Y(1) bond length is 1.91 Å. All La(1)-Mn(1) bond lengths are 1.70 Å. Y(1) is bonded in a distorted tetrahedral geometry to one La(1) and three equivalent Mn(1) atoms. All Y(1)-Mn(1) bond lengths are 2.75 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(2) is bonded in a 3-coordinate geometry to three equivalent Mn(1) atoms. All Mn(2)-Mn(1) bond lengths are 1.08 Å. In the second Mn site, Mn(1) is bonded in a 5-coordinate geometry to one La(1), one Y(1), one Mn(2), and two equivalent Mn(1) atoms. Both Mn(1)-Mn(1) bond lengths are 0.62 Å.