data_Ba2Ca2Tl2Ni3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   3.89
_cell_length_c   18.78
_cell_angle_alpha   95.73
_cell_angle_beta   95.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ca2Tl2Ni3O10
_chemical_formula_sum   'Ba2 Ca2 Tl2 Ni3 O10'
_cell_volume   278.56
_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  0.89  0.17  0.4  1.0
  Ba  Ba1  1  0.13  0.27  0.2  1.0
  Ca  Ca2  1  0.09  0.3  0.65  1.0
  Ca  Ca3  1  0.91  0.34  0.95  1.0
  Tl  Tl4  1  0.03  0.34  0.46  1.0
  Tl  Tl5  1  1.0  0.29  0.14  1.0
  Ni  Ni6  1  0.05  0.23  0.22  1.0
  Ni  Ni7  1  0.95  0.26  0.4  1.0
  Ni  Ni8  1  0.03  0.36  0.59  1.0
  O  O9  1  0.12  0.23  0.33  1.0
  O  O10  1  0.05  0.17  0.11  1.0
  O  O11  1  0.04  0.29  0.14  1.0
  O  O12  1  0.06  0.85  0.42  1.0
  O  O13  1  0.01  0.42  0.45  1.0
  O  O14  1  0.95  0.2  0.27  1.0
  O  O15  1  0.98  0.19  0.5  1.0
  O  O16  1  0.88  0.27  0.52  1.0
  O  O17  1  0.96  0.79  0.18  1.0
  O  O18  1  0.81  0.25  0.17  1.0

data_Ba2Ca2Tl2Ni3O10
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   3.89
_cell_length_c   18.78
_cell_angle_alpha   95.73
_cell_angle_beta   95.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ca2Tl2Ni3O10
_chemical_formula_sum   'Ba2 Ca2 Tl2 Ni3 O10'
_cell_volume   278.56
_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  0.13  0.27  0.2  1.0
  Ba  Ba1  1  0.89  0.17  0.4  1.0
  Ca  Ca2  1  0.09  0.3  0.65  1.0
  Ca  Ca3  1  0.91  0.34  0.95  1.0
  Tl  Tl4  1  0.03  0.34  0.46  1.0
  Tl  Tl5  1  1.0  0.29  0.14  1.0
  Ni  Ni6  1  0.03  0.36  0.59  1.0
  Ni  Ni7  1  0.05  0.23  0.22  1.0
  Ni  Ni8  1  0.95  0.26  0.4  1.0
  O  O9  1  0.01  0.42  0.45  1.0
  O  O10  1  0.04  0.29  0.14  1.0
  O  O11  1  0.05  0.17  0.11  1.0
  O  O12  1  0.06  0.85  0.42  1.0
  O  O13  1  0.12  0.23  0.33  1.0
  O  O14  1  0.81  0.25  0.17  1.0
  O  O15  1  0.88  0.27  0.52  1.0
  O  O16  1  0.95  0.2  0.27  1.0
  O  O17  1  0.96  0.79  0.18  1.0
  O  O18  1  0.98  0.19  0.5  1.0

Ba Ba Ca Ca Tl Tl Ni Ni Ni O O O O O O O O O O
Ba Ba Ca Ca Tl Tl Ni Ni Ni O O O O O O O O O O 0 7 o o o 0 12 + - o 1 6 o o o 1 17 - o o 1 17 - - o 1 18 - o o 2 8 o o o 3 3 o + o 3 3 + o o 3 11 + o + 3 10 + o + 3 10 + + + 3 5 o o + 4 13 o o o 5 11 + o o 5 10 + o o 5 17 o o o 5 17 o - o 5 18 o o o 6 14 - o o 6 17 - o o 6 17 - - o 6 18 - o o 7 12 + - o 8 16 - o o 9 14 - o o 10 11 o o o 10 17 - - o 11 17 - o o 11 17 - - o 11 18 - o o 12 13 o o o 14 17 o - o 15 16 o o o 17 18 o o o 17 18 o + o 