data_LaMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   10.36
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   118.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMnO3
_chemical_formula_sum   'La4 Mn4 O12'
_cell_volume   287.01
_cell_formula_units_Z   4
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  0.67  0.8  0.09  1.0
  La  La1  1  0.23  0.98  0.53  1.0
  La  La2  1  0.26  0.38  0.7  1.0
  La  La3  1  0.82  0.56  0.14  1.0
  Mn  Mn4  1  0.0  0.0  0.0  1.0
  Mn  Mn5  1  0.65  0.18  0.0  1.0
  Mn  Mn6  1  0.24  0.0  0.61  1.0
  Mn  Mn7  1  0.59  0.18  0.61  1.0
  O  O8  1  0.54  0.89  0.1  1.0
  O  O9  1  1.0  0.14  0.22  1.0
  O  O10  1  0.31  0.48  0.28  1.0
  O  O11  1  0.58  0.3  0.33  1.0
  O  O12  1  0.9  0.32  0.39  1.0
  O  O13  1  0.35  0.71  0.51  1.0
  O  O14  1  0.14  0.65  0.72  1.0
  O  O15  1  0.59  0.04  0.83  1.0
  O  O16  1  0.91  0.07  0.9  1.0
  O  O17  1  0.17  0.89  0.94  1.0
  O  O18  1  0.49  0.22  0.01  1.0
  O  O19  1  0.94  0.47  0.13  1.0

data_LaMnO3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.3
_cell_length_b   5.79
_cell_length_c   10.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMnO3
_chemical_formula_sum   'La4 Mn4 O12'
_cell_volume   287.01
_cell_formula_units_Z   4
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  0.3  0.53  0.98  1.0
  La  La1  1  0.32  0.14  0.56  1.0
  La  La2  1  0.42  0.09  0.8  1.0
  La  La3  1  0.44  0.7  0.38  1.0
  Mn  Mn4  1  0.0  0.0  0.0  1.0
  Mn  Mn5  1  0.02  0.61  0.18  1.0
  Mn  Mn6  1  0.35  -0.0  0.18  1.0
  Mn  Mn7  1  0.37  0.61  0.0  1.0
  O  O8  1  0.16  0.51  0.71  1.0
  O  O9  1  0.18  0.13  0.47  1.0
  O  O10  1  0.22  0.22  0.14  1.0
  O  O11  1  0.24  0.83  0.04  1.0
  O  O12  1  0.5  0.39  0.32  1.0
  O  O13  1  0.52  0.01  0.22  1.0
  O  O14  1  0.56  0.1  0.89  1.0
  O  O15  1  0.58  0.72  0.65  1.0
  O  O16  1  0.75  0.33  0.3  1.0
  O  O17  1  0.77  0.94  0.89  1.0
  O  O18  1  0.97  0.28  0.48  1.0
  O  O19  1  0.99  0.9  0.07  1.0

La La La La Mn Mn Mn Mn O O O O O O O O O O O O
LaMnO3 crystallizes in the triclinic P1 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a single-bond geometry to one O(1), one O(7), and two equivalent O(6) atoms. The La(1)-O(1) bond length is 1.18 Å. The La(1)-O(7) bond length is 3.02 Å. There is one shorter (3.14 Å) and one longer (3.41 Å) La(1)-O(6) bond length. In the second La site, La(2) is bonded in a distorted single-bond geometry to one Mn(3), one O(2), and one O(6) atom. The La(2)-Mn(3) bond length is 0.51 Å. The La(2)-O(2) bond length is 2.32 Å. The La(2)-O(6) bond length is 2.90 Å. In the third La site, La(3) is bonded in a 2-coordinate geometry to one O(11), one O(3), one O(5), and one O(7) atom. The La(3)-O(11) bond length is 2.32 Å. The La(3)-O(3) bond length is 2.80 Å. The La(3)-O(5) bond length is 2.02 Å. The La(3)-O(7) bond length is 2.90 Å. In the fourth La site, La(4) is bonded in a single-bond geometry to one O(12), one O(3), one O(6), and two equivalent O(7) atoms. The La(4)-O(12) bond length is 1.18 Å. The La(4)-O(3) bond length is 3.29 Å. The La(4)-O(6) bond length is 3.02 Å. There is one shorter (3.14 Å) and one longer (3.41 Å) La(4)-O(7) bond length. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted single-bond geometry to one O(10), one O(2), and one O(9) atom. The Mn(1)-O(10) bond length is 1.62 Å. The Mn(1)-O(2) bond length is 1.95 Å. The Mn(1)-O(9) bond length is 0.91 Å. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one O(11), one O(2), and one O(8) atom. The Mn(2)-O(11) bond length is 0.97 Å. The Mn(2)-O(2) bond length is 1.73 Å. The Mn(2)-O(8) bond length is 1.69 Å. In the third Mn site, Mn(3) is bonded in a 2-coordinate geometry to one La(2) and one O(8) atom. The Mn(3)-O(8) bond length is 1.73 Å. In the fourth Mn site, Mn(4) is bonded in a 3-coordinate geometry to one O(4), one O(8), and one O(9) atom. The Mn(4)-O(4) bond length is 2.02 Å. The Mn(4)-O(8) bond length is 1.95 Å. The Mn(4)-O(9) bond length is 2.08 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one La(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(2), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(3), one La(4), and one O(12) atom. The O(3)-O(12) bond length is 1.74 Å. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Mn(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one La(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(2), one La(4), two equivalent La(1), and one O(7) atom. The O(6)-O(7) bond length is 2.07 Å. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one La(1), one La(3), two equivalent La(4), and one O(6) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Mn(1) and one Mn(4) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Mn(1) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one La(3) and one Mn(2) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one La(4) and one O(3) atom.