data_[Lu4C4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5271]
_cell_length_b [3.5895]
_cell_length_c [6.8693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9961]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LuCO]
_chemical_formula_sum '[Lu4 C4 O4]'
_cell_volume [159.7413]
_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
[
  Lu  Lu0  4  0.1888  0.5000  0.7054  1
  C  C1  4  0.0528  0.0000  0.9295  1
  O  O2  4  0.1459  0.5000  0.3770  1
]