data_[Lu12Ni4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Ni  1.9100  1.3500  0.7400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.4621]
_cell_length_b [11.8690]
_cell_length_c [8.9795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Lu3NiN]
_chemical_formula_sum '[Lu12 Ni4 N4]'
_cell_volume [368.9875]
_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  8  0.0000  0.3697  0.5627  1.0
  Lu  Lu1  4  0.0000  0.0654  0.7500  1.0
  Ni  Ni2  4  0.0000  0.2555  0.2500  1.0
  N  N3  4  0.0000  0.0000  0.0000  1.0
]