data_[Li2Lu2Ni2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Lu  1.2700  1.7500  1.0010
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.1632]
_cell_length_b [4.8093]
_cell_length_c [8.8612]
_cell_angle_alpha [89.5187]
_cell_angle_beta [89.1547]
_cell_angle_gamma [78.4375]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiLuNiO3]
_chemical_formula_sum '[Li2 Lu2 Ni2 O6]'
_cell_volume [132.0535]
_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
[
  Li  Li0  1  0.3348  0.9960  0.2549  1
  Li  Li1  1  0.3641  0.0125  0.7563  1
  Lu  Lu2  1  0.8562  0.0242  0.5122  1
  Lu  Lu3  1  0.8708  0.9816  0.0037  1
  Ni  Ni4  1  0.4680  0.4882  0.2414  1
  Ni  Ni5  1  0.9269  0.5727  0.7456  1
  O  O6  1  0.2867  0.2346  0.0916  1
  O  O7  1  0.2899  0.2520  0.4056  1
  O  O8  1  0.4381  0.7453  0.5988  1
  O  O9  1  0.4534  0.7297  0.9020  1
  O  O10  1  0.8148  0.1899  0.7470  1
  O  O11  1  0.8961  0.7733  0.2410  1
]