The compound described by Ca3LaFe2(MoO6)2 crystallizes in the triclinic P1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(10), one O(11), one O(4), one O(5), and one O(8) atom to form distorted CaO5 trigonal bipyramids that share corners with four equivalent La(1)O6 octahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  an edgeedge with one Mo(1)O6 octahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 58-62°. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(1), one O(12), one O(2), one O(3), one O(6), one O(7), and one O(9) atom. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(4), one O(6), one O(7), and one O(9) atom. La(1) is bonded to one O(1), one O(10), one O(11), one O(3), one O(5), and one O(8) atom to form distorted LaO6 octahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with four equivalent Ca(1)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 45°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(12), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form MoO6 octahedra that share  a cornercorner with one La(1)O6 octahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with four equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Ca(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 45°. In the second Mo site, Mo(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), one O(5), and one O(7) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(12), one O(3), and one O(7) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one La(1)O6 octahedra,  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Ca(1)O5 trigonal bipyramid, and  an edgeedge with one La(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-68°. In the second Fe site, Fe(2) is bonded to one O(11), one O(2), one O(4), one O(6), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one La(1)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, and  an edgeedge with one Ca(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 12-42°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Ca(2), one La(1), one Mo(2), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Ca(2), one Ca(3), one Mo(1), and one Fe(2) atom. In the third O site, O(3) is bonded to one Ca(2), one La(1), one Mo(2), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OCaLaFeMo tetrahedra. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(3), one Mo(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Ca(1), one La(1), and one Mo(2) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Ca(2), one Ca(3), one Mo(1), and one Fe(2) atom. In the seventh O site, O(7) is bonded to one Ca(2), one Ca(3), one Mo(2), and one Fe(1) atom to form distorted OCa2FeMo tetrahedra that share  a cornercorner with one O(3)CaLaFeMo tetrahedra, corners with three equivalent O(12)Ca2FeMo tetrahedra, and  an edgeedge with one O(3)CaLaFeMo tetrahedra. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(1), one La(1), and one Mo(1) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Ca(2), one Ca(3), one Mo(1), and one Fe(2) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Ca(1), one La(1), and one Fe(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ca(1), one La(1), and one Fe(2) atom. In the twelfth O site, O(12) is bonded to one Ca(2), one Ca(3), one Mo(1), and one Fe(1) atom to form distorted OCa2FeMo tetrahedra that share corners with three equivalent O(7)Ca2FeMo tetrahedra and  an edgeedge with one O(3)CaLaFeMo tetrahedra. is represented by the CIF file [CIF]
data_Ca3LaFe2(MoO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.658
_cell_length_b   5.483
_cell_length_c   9.895
_cell_angle_alpha   95.550
_cell_angle_beta   80.524
_cell_angle_gamma   88.402
_symmetry_Int_Tables_number   1
_cell_volume   301.074
_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  0.452  0.609  0.793  1.0
  Ca  Ca1  1  0.019  0.956  0.255  1.0
  Ca  Ca2  1  0.519  0.453  0.217  1.0
  La  La3  1  0.941  0.077  0.698  1.0
  Fe  Fe4  1  0.917  0.471  0.457  1.0
  Fe  Fe5  1  0.603  0.925  0.041  1.0
  Mo  Mo6  1  0.085  0.419  0.064  1.0
  Mo  Mo7  1  0.488  0.025  0.486  1.0
  O  O8  1  0.175  0.196  0.465  1.0
  O  O9  1  0.826  0.186  0.106  1.0
  O  O10  1  0.795  0.820  0.482  1.0
  O  O11  1  0.370  0.649  0.038  1.0
  O  O12  1  0.336  0.884  0.642  1.0
  O  O13  1  0.820  0.692  0.113  1.0
  O  O14  1  0.678  0.253  0.386  1.0
  O  O15  1  0.122  0.368  0.873  1.0
  O  O16  1  0.318  0.153  0.112  1.0
  O  O17  1  0.760  0.413  0.643  1.0
  O  O18  1  0.675  0.918  0.852  1.0
  O  O19  1  0.101  0.535  0.279  1.0
[/CIF]
.
The compound described by Ca3LaFe2(MoO6)2 crystallizes in the triclinic P1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(10), one O(11), one O(4), one O(5), and one O(8) atom to form distorted CaO5 trigonal bipyramids that share corners with four equivalent La(1)O6 octahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  an edgeedge with one Mo(1)O6 octahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 58-62°. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(1), one O(12), one O(2), one O(3), one O(6), one O(7), and one O(9) atom. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(4), one O(6), one O(7), and one O(9) atom. La(1) is bonded to one O(1), one O(10), one O(11), one O(3), one O(5), and one O(8) atom to form distorted LaO6 octahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with four equivalent Ca(1)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 45°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(12), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form MoO6 octahedra that share  a cornercorner with one La(1)O6 octahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with four equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Ca(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 45°. In the second Mo site, Mo(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), one O(5), and one O(7) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(12), one O(3), and one O(7) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one La(1)O6 octahedra,  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Ca(1)O5 trigonal bipyramid, and  an edgeedge with one La(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-68°. In the second Fe site, Fe(2) is bonded to one O(11), one O(2), one O(4), one O(6), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one La(1)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, and  an edgeedge with one Ca(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 12-42°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Ca(2), one La(1), one Mo(2), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Ca(2), one Ca(3), one Mo(1), and one Fe(2) atom. In the third O site, O(3) is bonded to one Ca(2), one La(1), one Mo(2), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OCaLaFeMo tetrahedra. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(3), one Mo(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Ca(1), one La(1), and one Mo(2) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Ca(2), one Ca(3), one Mo(1), and one Fe(2) atom. In the seventh O site, O(7) is bonded to one Ca(2), one Ca(3), one Mo(2), and one Fe(1) atom to form distorted OCa2FeMo tetrahedra that share  a cornercorner with one O(3)CaLaFeMo tetrahedra, corners with three equivalent O(12)Ca2FeMo tetrahedra, and  an edgeedge with one O(3)CaLaFeMo tetrahedra. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(1), one La(1), and one Mo(1) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Ca(2), one Ca(3), one Mo(1), and one Fe(2) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Ca(1), one La(1), and one Fe(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ca(1), one La(1), and one Fe(2) atom. In the twelfth O site, O(12) is bonded to one Ca(2), one Ca(3), one Mo(1), and one Fe(1) atom to form distorted OCa2FeMo tetrahedra that share corners with three equivalent O(7)Ca2FeMo tetrahedra and  an edgeedge with one O(3)CaLaFeMo tetrahedra. is represented by the CIF file [CIF]
data_Ca3LaFe2(MoO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.658
_cell_length_b   5.483
_cell_length_c   9.895
_cell_angle_alpha   95.550
_cell_angle_beta   80.524
_cell_angle_gamma   88.402
_symmetry_Int_Tables_number   1
_cell_volume   301.074
_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  0.452  0.609  0.793  1.0
  Ca  Ca1  1  0.019  0.956  0.255  1.0
  Ca  Ca2  1  0.519  0.453  0.217  1.0
  La  La3  1  0.941  0.077  0.698  1.0
  Fe  Fe4  1  0.917  0.471  0.457  1.0
  Fe  Fe5  1  0.603  0.925  0.041  1.0
  Mo  Mo6  1  0.085  0.419  0.064  1.0
  Mo  Mo7  1  0.488  0.025  0.486  1.0
  O  O8  1  0.175  0.196  0.465  1.0
  O  O9  1  0.826  0.186  0.106  1.0
  O  O10  1  0.795  0.820  0.482  1.0
  O  O11  1  0.370  0.649  0.038  1.0
  O  O12  1  0.336  0.884  0.642  1.0
  O  O13  1  0.820  0.692  0.113  1.0
  O  O14  1  0.678  0.253  0.386  1.0
  O  O15  1  0.122  0.368  0.873  1.0
  O  O16  1  0.318  0.153  0.112  1.0
  O  O17  1  0.760  0.413  0.643  1.0
  O  O18  1  0.675  0.918  0.852  1.0
  O  O19  1  0.101  0.535  0.279  1.0
[/CIF]
.