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 [P2_1/c]
_cell_length_a [5.1588]
_cell_length_b [5.5310]
_cell_length_c [9.0117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6505]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TmNiO3]
_chemical_formula_sum '[Tm4 Ni4 O12]'
_cell_volume [211.5269]
_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  0.2721  0.5779  0.7508  1.0
  Ni  Ni1  2  0.0000  0.0000  0.5000  1.0
  Ni  Ni2  2  0.5000  0.0000  0.0000  1.0
  O  O3  4  0.1319  0.5378  0.2441  1.0
  O  O4  4  0.2412  0.2016  0.0577  1.0
  O  O5  4  0.3567  0.6870  0.0542  1.0
]