data_CaLa4Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa4Mn
_chemical_formula_sum   'Ca1 La4 Mn1'
_cell_volume   186.08
_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
  La  La1  1  0.65  0.65  0.41  1.0
  La  La2  1  0.65  0.41  0.65  1.0
  La  La3  1  0.41  0.65  0.65  1.0
  La  La4  1  0.41  0.41  0.41  1.0
  Mn  Mn5  1  0.8  0.8  0.8  1.0

data_CaLa4Mn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   15.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaLa4Mn
_chemical_formula_sum   'Ca3 La12 Mn3'
_cell_volume   558.25
_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
  La  La1  9  0.16  0.08  0.43  1.0
  La  La2  3  0.0  0.0  0.59  1.0
  Mn  Mn3  3  0.0  0.0  0.2  1.0

Ca La La La La Mn
Ca La La La La Mn 0 5 - - - 0 1 - - o 0 2 - o - 0 3 o - - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 1 5 o o - 2 3 o o o 2 4 o o o 2 5 o o o 2 5 o - o 3 4 o o o 3 5 o o o 3 5 - o o 4 5 o o - 4 5 o - o 4 5 - o o 
CaLa4Mn crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 7-coordinate geometry to three equivalent La(1), three equivalent La(2), and one Mn(1) atom. All Ca(1)-La(1) bond lengths are 3.17 Å. All Ca(1)-La(2) bond lengths are 3.89 Å. The Ca(1)-Mn(1) bond length is 3.19 Å. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one Ca(1), one La(2), two equivalent La(1), and two equivalent Mn(1) atoms. The La(1)-La(2) bond length is 2.70 Å. Both La(1)-La(1) bond lengths are 1.56 Å. There is one shorter (3.27 Å) and one longer (3.65 Å) La(1)-Mn(1) bond length. In the second La site, La(2) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent La(1), and three equivalent Mn(1) atoms. All La(2)-Mn(1) bond lengths are 3.80 Å. Mn(1) is bonded in a 10-coordinate geometry to one Ca(1), three equivalent La(2), and six equivalent La(1) atoms.