data_[Ca4Zr8Be4N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zr  1.3300  1.5500  0.8600
  Be  1.5700  1.0500  0.5900
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.2550]
_cell_length_b [10.9017]
_cell_length_c [10.8955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaZr2BeN4]
_chemical_formula_sum '[Ca4 Zr8 Be4 N16]'
_cell_volume [386.6255]
_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  0.0000  0.0992  0.7500  1.0
  Zr  Zr1  8  0.0000  0.3660  0.5551  1.0
  Be  Be2  4  0.0000  0.1731  0.2500  1.0
  N  N3  8  0.0000  0.2595  0.1182  1.0
  N  N4  4  0.0000  0.0000  0.0000  1.0
  N  N5  4  0.0000  0.4189  0.7500  1.0
]