data_Ba4Zr(RuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.22
_cell_length_b   10.22
_cell_length_c   10.22
_cell_angle_alpha   32.98
_cell_angle_beta   32.98
_cell_angle_gamma   32.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Zr(RuO4)3
_chemical_formula_sum   'Ba4 Zr1 Ru3 O12'
_cell_volume   281.88
_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
  Ba  Ba0  1  0.0  0.0  0.31  1.0
  Ba  Ba1  1  0.0  0.0  0.24  1.0
  Ba  Ba2  1  0.0  0.0  0.74  1.0
  Ba  Ba3  1  0.0  0.0  0.67  1.0
  Zr  Zr19  1  0.0  0.0  0.0  1.0
  Ru  Ru16  1  0.0  0.0  0.02  1.0
  Ru  Ru17  1  0.0  0.0  0.49  1.0
  Ru  Ru18  1  0.0  0.0  0.96  1.0
  O  O4  1  0.58  0.18  0.13  1.0
  O  O5  1  0.42  0.18  0.13  1.0
  O  O6  1  0.0  0.64  0.13  1.0
  O  O7  1  0.0  0.41  0.75  1.0
  O  O8  1  0.63  0.79  0.75  1.0
  O  O9  1  0.37  0.79  0.75  1.0
  O  O10  1  0.63  0.21  0.23  1.0
  O  O11  1  0.0  0.59  0.23  1.0
  O  O12  1  0.37  0.21  0.23  1.0
  O  O13  1  0.0  0.36  0.85  1.0
  O  O14  1  0.58  0.82  0.85  1.0
  O  O15  1  0.42  0.82  0.85  1.0

data_Ba4Zr(RuO4)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   10.22
_cell_angle_alpha   73.51
_cell_angle_beta   73.51
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Zr(RuO4)3
_chemical_formula_sum   'Ba4 Zr1 Ru3 O12'
_cell_volume   281.88
_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
  Ba  Ba0  1  0.0  0.26  0.74  1.0
  Ba  Ba1  1  0.0  0.33  0.67  1.0
  Ba  Ba2  1  0.0  0.69  0.31  1.0
  Ba  Ba3  1  0.0  0.76  0.24  1.0
  Zr  Zr4  1  0.0  0.0  0.0  1.0
  Ru  Ru5  1  0.0  0.04  0.96  1.0
  Ru  Ru6  1  0.0  0.51  0.49  1.0
  Ru  Ru7  1  0.0  0.98  0.02  1.0
  O  O8  1  0.18  0.15  0.25  1.0
  O  O9  1  0.18  0.15  0.09  1.0
  O  O10  1  0.21  0.25  0.17  1.0
  O  O11  1  0.21  0.25  0.92  1.0
  O  O12  1  0.36  0.87  0.77  1.0
  O  O13  1  0.41  0.77  0.82  1.0
  O  O14  1  0.59  0.25  0.16  1.0
  O  O15  1  0.64  0.15  0.21  1.0
  O  O16  1  0.79  0.77  0.06  1.0
  O  O17  1  0.79  0.77  0.81  1.0
  O  O18  1  0.82  0.87  0.89  1.0
  O  O19  1  0.82  0.87  0.73  1.0

Ba Ba Ba Ba Zr Ru Ru Ru O O O O O O O O O O O O
Ba Ba Ba Ba Zr Ru Ru Ru O O O O O O O O O O O O 0 1 o o o 0 6 o o o 2 3 o o o 3 6 o o o 4 5 o o o 4 7 o o - 4 14 - o o 5 14 - o o 7 13 o - o 8 16 o o o 8 14 o o o 9 16 o o o 10 15 o o o 11 17 o o o 12 18 o o o 12 19 o o o 13 19 o o o 