data_YCu3(MoO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68
_cell_length_b   6.68
_cell_length_c   6.68
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCu3(MoO3)4
_chemical_formula_sum   'Y1 Cu3 Mo4 O12'
_cell_volume   229.07
_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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.85  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.85  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.85  1.0
  Mo  Mo4  1  0.93  0.93  0.07  1.0
  Mo  Mo5  1  0.93  0.07  0.93  1.0
  Mo  Mo6  1  0.07  0.93  0.93  1.0
  Mo  Mo7  1  0.93  0.93  0.93  1.0
  O  O8  1  0.58  0.85  0.44  1.0
  O  O9  1  0.27  0.0  0.41  1.0
  O  O10  1  0.58  0.85  0.56  1.0
  O  O11  1  0.0  0.3  0.27  1.0
  O  O12  1  0.3  0.27  0.0  1.0
  O  O13  1  0.44  0.58  0.85  1.0
  O  O14  1  0.0  0.41  0.27  1.0
  O  O15  1  0.56  0.58  0.85  1.0
  O  O16  1  0.27  0.0  0.3  1.0
  O  O17  1  0.85  0.56  0.58  1.0
  O  O18  1  0.41  0.27  0.0  1.0
  O  O19  1  0.85  0.44  0.58  1.0

data_YCu3(MoO3)4
_symmetry_space_group_name_H-M   R3
_cell_length_a   10.9
_cell_length_b   10.9
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   YCu3(MoO3)4
_chemical_formula_sum   'Y3 Cu9 Mo12 O36'
_cell_volume   687.2
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
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
  Y  Y0  3  0.0  0.0  0.0  1.0
  Cu  Cu1  9  0.05  0.1  0.95  1.0
  Mo  Mo2  9  0.1  0.05  0.98  1.0
  Mo  Mo3  3  0.0  0.0  0.93  1.0
  O  O4  9  0.04  0.82  0.23  1.0
  O  O5  9  0.08  0.89  0.19  1.0
  O  O6  9  0.15  0.44  0.29  1.0
  O  O7  9  0.19  0.08  0.66  1.0

Y Cu Cu Cu Mo Mo Mo Mo O O O O O O O O O O O O
Y Cu Cu Cu Mo Mo Mo Mo O O O O O O O O O O O O 0 7 - - - 0 1 - o o 0 2 o - o 0 3 o o - 0 4 - - o 0 5 - o - 0 6 o - - 1 7 o - - 1 4 o - o 1 5 o o - 2 7 - o - 2 4 - o o 2 6 o o - 3 7 - - o 3 5 - o o 3 6 o - o 4 7 o o - 5 7 o - o 6 7 - o o 8 10 o o o 9 16 o o o 11 14 o o o 12 18 o o o 13 15 o o o 17 19 o o o 