data_Ca2LaNdMn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   7.69
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaNdMn4O12
_chemical_formula_sum   'Ca2 La1 Nd1 Mn4 O12'
_cell_volume   231.63
_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  0.7  0.85  0.56  1.0
  Ca  Ca1  1  0.45  0.0  0.18  1.0
  La  La2  1  0.77  0.0  0.9  1.0
  Nd  Nd3  1  0.03  0.85  0.3  1.0
  Mn  Mn4  1  1.0  0.93  0.74  1.0
  Mn  Mn5  1  0.74  0.76  0.0  1.0
  Mn  Mn6  1  1.0  0.76  0.74  1.0
  Mn  Mn7  1  0.74  0.93  0.0  1.0
  O  O8  1  0.3  0.63  0.32  1.0
  O  O9  1  0.93  0.04  0.56  1.0
  O  O10  1  0.18  0.47  0.18  1.0
  O  O11  1  0.54  0.25  0.94  1.0
  O  O12  1  0.18  0.22  0.18  1.0
  O  O13  1  0.54  0.44  0.94  1.0
  O  O14  1  0.3  0.06  0.32  1.0
  O  O15  1  0.93  0.65  0.56  1.0
  O  O16  1  0.06  0.85  0.85  1.0
  O  O17  1  0.16  0.85  0.09  1.0
  O  O18  1  0.37  0.0  0.66  1.0
  O  O19  1  0.32  0.0  0.43  1.0

data_Ca2LaNdMn4O12
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.48
_cell_length_b   5.5
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaNdMn4O12
_chemical_formula_sum   'Ca2 La1 Nd1 Mn4 O12'
_cell_volume   231.63
_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  0.3  0.44  0.15  1.0
  Ca  Ca1  1  0.55  0.82  0.0  1.0
  La  La2  1  0.23  0.1  0.0  1.0
  Nd  Nd3  1  0.97  0.7  0.15  1.0
  Mn  Mn4  1  0.0  0.26  0.07  1.0
  Mn  Mn5  1  0.0  0.26  0.24  1.0
  Mn  Mn6  1  0.26  1.0  0.07  1.0
  Mn  Mn7  1  0.26  1.0  0.24  1.0
  O  O8  1  0.07  0.44  0.35  1.0
  O  O9  1  0.07  0.44  0.96  1.0
  O  O10  1  0.46  0.06  0.56  1.0
  O  O11  1  0.46  0.06  0.75  1.0
  O  O12  1  0.63  0.34  0.0  1.0
  O  O13  1  0.68  0.57  0.0  1.0
  O  O14  1  0.7  0.68  0.37  1.0
  O  O15  1  0.7  0.68  0.94  1.0
  O  O16  1  0.82  0.82  0.53  1.0
  O  O17  1  0.82  0.82  0.78  1.0
  O  O18  1  0.84  0.91  0.15  1.0
  O  O19  1  0.94  0.15  0.15  1.0

Ca Ca La Nd Mn Mn Mn Mn O O O O O O O O O O O O
Ca2NdLaMn4O12 crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to one O(1), one O(11), one O(2), and one O(8) atom. The Ca(1)-O(1) bond length is 3.06 Å. The Ca(1)-O(11) bond length is 2.26 Å. The Ca(1)-O(2) bond length is 1.92 Å. The Ca(1)-O(8) bond length is 1.92 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one O(11), one O(12), one O(4), one O(5), and one O(7) atom. The Ca(2)-O(11) bond length is 2.90 Å. The Ca(2)-O(12) bond length is 1.54 Å. The Ca(2)-O(4) bond length is 2.38 Å. The Ca(2)-O(5) bond length is 2.25 Å. The Ca(2)-O(7) bond length is 1.21 Å. Nd(1) is bonded in a distorted single-bond geometry to one O(1), one O(10), one O(12), and one O(8) atom. The Nd(1)-O(1) bond length is 2.23 Å. The Nd(1)-O(10) bond length is 1.36 Å. The Nd(1)-O(12) bond length is 2.10 Å. The Nd(1)-O(8) bond length is 2.12 Å. La(1) is bonded in a distorted single-bond geometry to one Mn(4), one O(11), one O(4), and one O(5) atom. The La(1)-Mn(4) bond length is 0.81 Å. The La(1)-O(11) bond length is 2.57 Å. The La(1)-O(4) bond length is 2.30 Å. The La(1)-O(5) bond length is 3.22 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to one O(11), one O(2), and one O(9) atom. The Mn(1)-O(11) bond length is 2.15 Å. The Mn(1)-O(2) bond length is 1.34 Å. The Mn(1)-O(9) bond length is 0.96 Å. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one Mn(4), one O(6), and one O(9) atom. The Mn(2)-Mn(4) bond length is 1.29 Å. The Mn(2)-O(6) bond length is 2.71 Å. The Mn(2)-O(9) bond length is 2.04 Å. In the third Mn site, Mn(3) is bonded in a distorted linear geometry to one O(8) and one O(9) atom. The Mn(3)-O(8) bond length is 1.34 Å. The Mn(3)-O(9) bond length is 0.96 Å. In the fourth Mn site, Mn(4) is bonded in a distorted single-bond geometry to one La(1) and one Mn(2) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Nd(1), and one O(3) atom. The O(1)-O(3) bond length is 1.57 Å. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ca(1) and one Mn(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one O(1) and one O(5) atom. The O(3)-O(5) bond length is 1.92 Å. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(2), one La(1), and one O(6) atom. The O(4)-O(6) bond length is 1.48 Å. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(2), one La(1), one O(3), and one O(7) atom. The O(5)-O(7) bond length is 1.57 Å. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mn(2) and one O(4) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ca(2), one O(12), and one O(5) atom. The O(7)-O(12) bond length is 0.77 Å. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ca(1), one Nd(1), and one Mn(3) atom. In the ninth O site, O(9) is bonded in an L-shaped geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Nd(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Mn(1), and one O(12) atom. The O(11)-O(12) bond length is 1.30 Å. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ca(2), one Nd(1), one O(11), and one O(7) atom.