data_Ba3CaRu2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3CaRu2O9
_chemical_formula_sum   'Ba3 Ca1 Ru2 O9'
_cell_volume   219.72
_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  Ba12  1  0.95  0.7  1.0  1.0
  Ba  Ba13  1  0.0  0.41  0.29  1.0
  Ba  Ba14  1  0.0  0.0  0.64  1.0
  Ca  Ca9  1  0.0  0.0  0.0  1.0
  Ru  Ru10  1  0.0  0.41  0.85  1.0
  Ru  Ru11  1  0.95  0.7  0.44  1.0
  O  O0  1  0.32  0.91  0.36  1.0
  O  O1  1  0.95  0.29  0.36  1.0
  O  O2  1  0.58  0.91  0.36  1.0
  O  O3  1  0.37  0.2  0.93  1.0
  O  O4  1  0.0  0.82  0.93  1.0
  O  O5  1  0.63  0.2  0.93  1.0
  O  O6  1  0.95  0.0  0.64  1.0
  O  O7  1  0.52  0.56  0.64  1.0
  O  O8  1  0.48  0.56  0.64  1.0

data_Ba3CaRu2O9
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3CaRu2O9
_chemical_formula_sum   'Ba3 Ca1 Ru2 O9'
_cell_volume   219.72
_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  0.41  0.29  1.0
  Ba  Ba1  1  0.0  0.0  0.64  1.0
  Ba  Ba2  1  0.95  0.7  1.0  1.0
  Ca  Ca3  1  0.0  0.0  0.0  1.0
  Ru  Ru4  1  -0.0  0.41  0.85  1.0
  Ru  Ru5  1  0.95  0.7  0.44  1.0
  O  O6  1  -0.0  0.82  0.93  1.0
  O  O7  1  0.32  0.91  0.36  1.0
  O  O8  1  0.37  0.2  0.93  1.0
  O  O9  1  0.48  0.56  0.64  1.0
  O  O10  1  0.52  0.56  0.64  1.0
  O  O11  1  0.58  0.91  0.36  1.0
  O  O12  1  0.63  0.2  0.93  1.0
  O  O13  1  0.95  0.0  0.64  1.0
  O  O14  1  0.95  0.29  0.36  1.0

Ba Ba Ba Ca Ru Ru O O O O O O O O O
Ba Ba Ba Ca Ru Ru O O O O O O O O O 0 10 + o o 0 4 + o o 1 7 - o o 1 5 - o o 2 12 - o o 2 5 - - o 3 10 o - - 4 11 - o o 5 12 o + o 5 7 o o o 5 6 + o o 6 8 o o o 9 11 o o o 13 14 o o o 