data_[Ba10Tm16Ni8O42]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tm  1.2500  1.7500  1.0950
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [13.6624]
_cell_length_b [13.6624]
_cell_length_c [5.6850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba5Tm8Ni4O21]
_chemical_formula_sum '[Ba10 Tm16 Ni8 O42]'
_cell_volume [1061.1703]
_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
[
  Ba  Ba0  8  0.0386  0.6384  0.5000  1
  Ba  Ba1  2  0.0000  0.0000  0.0000  1
  Tm  Tm2  8  0.0890  0.1425  0.5000  1
  Tm  Tm3  8  0.1670  0.7498  0.0000  1
  Ni  Ni4  8  0.0407  0.2430  0.0000  1
  O  O5  16  0.0483  0.8220  0.2512  1
  O  O6  16  0.1479  0.2568  0.2477  1
  O  O7  8  0.0399  0.6331  0.0000  1
  O  O8  2  0.0000  0.0000  0.5000  1
]