data_Zr2UO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65
_cell_length_b   6.65
_cell_length_c   6.65
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2UO4
_chemical_formula_sum   'Zr4 U2 O8'
_cell_volume   208.21
_cell_formula_units_Z   2
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
  Zr  Zr10  1  0.53  0.53  0.88  1.0
  Zr  Zr11  1  0.53  0.88  0.53  1.0
  Zr  Zr12  1  0.88  0.53  0.53  1.0
  Zr  Zr13  1  0.88  0.88  0.88  1.0
  U  U8  1  0.0  0.0  0.0  1.0
  U  U9  1  0.35  0.35  0.35  1.0
  O  O0  1  0.67  0.67  0.67  1.0
  O  O1  1  0.67  0.74  0.74  1.0
  O  O2  1  0.74  0.67  0.74  1.0
  O  O3  1  0.02  0.02  0.09  1.0
  O  O4  1  0.74  0.74  0.67  1.0
  O  O5  1  0.02  0.09  0.02  1.0
  O  O6  1  0.09  0.09  0.09  1.0
  O  O7  1  0.09  0.02  0.02  1.0

data_Zr2UO4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.65
_cell_length_b   6.65
_cell_length_c   16.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr2UO4
_chemical_formula_sum   'Zr12 U6 O24'
_cell_volume   624.62
_cell_formula_units_Z   6
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  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'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Zr  Zr0  9  0.1  0.55  0.02  1.0
  Zr  Zr1  3  0.0  0.0  0.12  1.0
  U  U2  3  0.0  0.0  0.0  1.0
  U  U3  3  0.0  0.0  0.65  1.0
  O  O4  9  0.03  0.05  0.96  1.0
  O  O5  9  0.05  0.03  0.28  1.0
  O  O6  3  0.0  0.0  0.33  1.0
  O  O7  3  0.0  0.0  0.91  1.0

Zr Zr Zr Zr U U O O O O O O O O
Zr Zr Zr Zr U U O O O O O O O O 0 6 o o o 0 8 o o o 0 7 o o o 0 5 o o + 1 10 o o o 1 7 o o o 1 6 o o o 1 5 o + o 2 10 o o o 2 8 o o o 2 6 o o o 2 5 + o o 3 4 + + + 4 13 o o o 4 11 o o o 4 9 o o o 6 10 o o o 6 8 o o o 6 7 o o o 7 8 o o o 7 10 o o o 8 10 o o o 9 13 o o o 9 11 o o o 9 12 o o o 11 13 o o o 11 12 o o o 12 13 o o o 