data_CaNdMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNdMn2
_chemical_formula_sum   'Ca1 Nd1 Mn2'
_cell_volume   92.95
_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
  Nd  Nd3  1  0.6  0.6  0.6  1.0
  Mn  Mn1  1  0.8  0.8  0.8  1.0
  Mn  Mn2  1  0.39  0.39  0.39  1.0

data_CaNdMn2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaNdMn2
_chemical_formula_sum   'Ca3 Nd3 Mn6'
_cell_volume   278.85
_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
  Nd  Nd1  3  0.0  0.0  0.4  1.0
  Mn  Mn2  3  0.0  0.0  0.2  1.0
  Mn  Mn3  3  0.0  0.0  0.61  1.0

Ca Nd Mn Mn
Ca Nd Mn Mn 0 2 - - - 0 2 - - o 0 2 o - - 0 2 - o - 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 3 o o o 1 3 o + o 1 3 + o o 1 3 o o + 1 2 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
CaNdMn2 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 10-coordinate geometry to three equivalent Nd(1), three equivalent Mn(2), and four equivalent Mn(1) atoms. All Ca(1)-Nd(1) bond lengths are 3.07 Å. All Ca(1)-Mn(2) bond lengths are 3.03 Å. There is one shorter (2.52 Å) and three longer (3.36 Å) Ca(1)-Mn(1) bond lengths. Nd(1) is bonded in a distorted linear geometry to three equivalent Ca(1), one Mn(1), and one Mn(2) atom. The Nd(1)-Mn(1) bond length is 2.52 Å. The Nd(1)-Mn(2) bond length is 2.52 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a linear geometry to four equivalent Ca(1) and one Nd(1) atom. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one Nd(1) atom.