data_La2MoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   64.22
_cell_angle_beta   64.22
_cell_angle_gamma   64.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2MoO6
_chemical_formula_sum   'La2 Mo1 O6'
_cell_volume   133.27
_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  0.0  0.0  0.84  1.0
  La  La1  1  0.0  0.0  0.35  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  O  O3  1  0.38  0.51  0.5  1.0
  O  O4  1  0.0  0.44  0.5  1.0
  O  O5  1  0.61  0.05  0.5  1.0
  O  O6  1  0.62  0.49  0.69  1.0
  O  O7  1  0.39  0.95  0.69  1.0
  O  O8  1  1.0  0.56  0.69  1.0

data_La2MoO6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   64.22
_cell_angle_beta   64.22
_cell_angle_gamma   64.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2MoO6
_chemical_formula_sum   'La2 Mo1 O6'
_cell_volume   133.27
_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  0.0  0.0  0.16  1.0
  La  La1  1  0.0  0.0  0.65  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  O  O3  1  0.05  0.61  0.31  1.0
  O  O4  1  0.44  0.0  0.31  1.0
  O  O5  1  0.49  0.62  0.5  1.0
  O  O6  1  0.51  0.38  0.31  1.0
  O  O7  1  0.56  1.0  0.5  1.0
  O  O8  1  0.95  0.39  0.5  1.0

La La Mo O O O O O O
La La Mo O O O O O O 0 2 o o + 1 5 - o o 1 2 o o o 3 4 o o o 3 8 - o o 3 5 o o o 3 6 o o o 4 8 - o o 4 6 - o o 5 7 o - o 6 7 o o o 6 8 o o o 
La2MoO6 crystallizes in the triclinic P1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 2-coordinate geometry to one Mo(1), one O(2), one O(4), one O(5), and one O(6) atom. The La(1)-Mo(1) bond length is 0.90 Å. The La(1)-O(2) bond length is 2.37 Å. The La(1)-O(4) bond length is 2.70 Å. The La(1)-O(5) bond length is 1.88 Å. The La(1)-O(6) bond length is 2.96 Å. In the second La site, La(2) is bonded in a 3-coordinate geometry to one Mo(1), one O(1), one O(3), and one O(6) atom. The La(2)-Mo(1) bond length is 1.93 Å. The La(2)-O(1) bond length is 2.70 Å. The La(2)-O(3) bond length is 1.88 Å. The La(2)-O(6) bond length is 2.37 Å. Mo(1) is bonded in a 1-coordinate geometry to one La(1), one La(2), and one O(6) atom. The Mo(1)-O(6) bond length is 2.81 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(2), one O(4), and one O(6) atom. The O(1)-O(4) bond length is 1.95 Å. The O(1)-O(6) bond length is 1.89 Å. In the second O site, O(2) is bonded in a 2-coordinate geometry to one La(1), one O(4), and one O(6) atom. The O(2)-O(4) bond length is 1.89 Å. The O(2)-O(6) bond length is 1.40 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to one La(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one La(1), one O(1), and one O(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one La(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(1), one La(2), one Mo(1), one O(1), and one O(2) atom.