data_[Ca4Lu4N4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Lu  1.2700  1.7500  1.0010
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [6.4500]
_cell_length_b [7.6680]
_cell_length_c [5.5743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [CaLuNO]
_chemical_formula_sum '[Ca4 Lu4 N4 O4]'
_cell_volume [275.7000]
_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
[
  Ca  Ca0  4  0.0879  0.6198  0.0117  1
  Lu  Lu1  4  0.0855  0.1201  0.9938  1
  N  N2  4  0.0588  0.6522  0.5879  1
  O  O3  4  0.0947  0.1035  0.6090  1
]