data_[Pr4Zr8Cu4N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.3433]
_cell_length_b [11.0511]
_cell_length_c [11.2897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [PrZr2CuN4]
_chemical_formula_sum '[Pr4 Zr8 Cu4 N16]'
_cell_volume [417.1203]
_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
[
  Pr  Pr0  4  0.0000  0.1054  0.7500  1.0
  Zr  Zr1  8  0.0000  0.3664  0.5556  1.0
  Cu  Cu2  4  0.0000  0.1584  0.2500  1.0
  N  N3  8  0.0000  0.2655  0.1087  1.0
  N  N4  4  0.0000  0.0000  0.0000  1.0
  N  N5  4  0.0000  0.4461  0.7500  1.0
]