data_[Tm4Ni4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P4_1]
_cell_length_a [4.5553]
_cell_length_b [4.5553]
_cell_length_c [11.1950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [TmNiO3]
_chemical_formula_sum '[Tm4 Ni4 O12]'
_cell_volume [232.3088]
_cell_formula_units_Z [4]
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
[
  Tm  Tm0  4  0.2306  0.7496  0.2510  1
  Ni  Ni1  4  0.2725  0.2761  0.9738  1
  O  O2  4  0.0510  0.5848  0.8571  1
  O  O3  4  0.0864  0.4628  0.1026  1
  O  O4  4  0.3170  0.6758  0.4406  1
]