The material described by Cu3(MoO3)4 crystallizes in the triclinic P-1 space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 41°. In the second Mo site, Mo(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 41-42°. In the third Mo site, Mo(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 41-42°. In the fourth Mo site, Mo(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mo(2), one Mo(4), and one Cu(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(3), and one Cu(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mo(2), one Mo(3), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mo(3), one Mo(4), and one Cu(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(2), and one Cu(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(4), and one Cu(1) atom. is represented by the CIF file [CIF]
data_Cu3(MoO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.560
_cell_length_b   6.576
_cell_length_c   6.585
_cell_angle_alpha   109.579
_cell_angle_beta   109.427
_cell_angle_gamma   109.391
_symmetry_Int_Tables_number   1
_cell_volume   218.710
_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
  Cu  Cu0  1  0.500  0.500  0.000  1.0
  Cu  Cu1  1  1.000  0.500  0.500  1.0
  Cu  Cu2  1  0.500  1.000  0.500  1.0
  Mo  Mo3  1  0.000  0.000  0.500  1.0
  Mo  Mo4  1  1.000  0.500  1.000  1.0
  Mo  Mo5  1  0.500  0.500  0.500  1.0
  Mo  Mo6  1  0.500  0.000  1.000  1.0
  O  O7  1  0.814  0.308  0.133  1.0
  O  O8  1  0.186  0.692  0.867  1.0
  O  O9  1  0.823  0.692  0.508  1.0
  O  O10  1  0.320  0.492  0.185  1.0
  O  O11  1  0.492  0.188  0.321  1.0
  O  O12  1  0.131  0.816  0.308  1.0
  O  O13  1  0.697  0.870  0.189  1.0
  O  O14  1  0.508  0.812  0.679  1.0
  O  O15  1  0.177  0.308  0.492  1.0
  O  O16  1  0.680  0.508  0.815  1.0
  O  O17  1  0.869  0.184  0.692  1.0
  O  O18  1  0.303  0.130  0.811  1.0
[/CIF]
.
The material described by Cu3(MoO3)4 crystallizes in the triclinic P-1 space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 41°. In the second Mo site, Mo(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 41-42°. In the third Mo site, Mo(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 41-42°. In the fourth Mo site, Mo(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mo(2), one Mo(4), and one Cu(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(3), and one Cu(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mo(2), one Mo(3), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mo(3), one Mo(4), and one Cu(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(2), and one Cu(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(4), and one Cu(1) atom. is represented by the CIF file [CIF]
data_Cu3(MoO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.560
_cell_length_b   6.576
_cell_length_c   6.585
_cell_angle_alpha   109.579
_cell_angle_beta   109.427
_cell_angle_gamma   109.391
_symmetry_Int_Tables_number   1
_cell_volume   218.710
_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
  Cu  Cu0  1  0.500  0.500  0.000  1.0
  Cu  Cu1  1  1.000  0.500  0.500  1.0
  Cu  Cu2  1  0.500  1.000  0.500  1.0
  Mo  Mo3  1  0.000  0.000  0.500  1.0
  Mo  Mo4  1  1.000  0.500  1.000  1.0
  Mo  Mo5  1  0.500  0.500  0.500  1.0
  Mo  Mo6  1  0.500  0.000  1.000  1.0
  O  O7  1  0.814  0.308  0.133  1.0
  O  O8  1  0.186  0.692  0.867  1.0
  O  O9  1  0.823  0.692  0.508  1.0
  O  O10  1  0.320  0.492  0.185  1.0
  O  O11  1  0.492  0.188  0.321  1.0
  O  O12  1  0.131  0.816  0.308  1.0
  O  O13  1  0.697  0.870  0.189  1.0
  O  O14  1  0.508  0.812  0.679  1.0
  O  O15  1  0.177  0.308  0.492  1.0
  O  O16  1  0.680  0.508  0.815  1.0
  O  O17  1  0.869  0.184  0.692  1.0
  O  O18  1  0.303  0.130  0.811  1.0
[/CIF]
.