data_[Ca8Be4N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Be  1.5700  1.0500  0.5900
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8058]
_cell_length_b [4.7665]
_cell_length_c [7.6413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.8466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2BeN2]
_chemical_formula_sum '[Ca8 Be4 N8]'
_cell_volume [293.1855]
_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  0.0989  0.0000  0.8033  1.0
  Ca  Ca1  4  0.1688  0.5000  0.5329  1.0
  Be  Be2  4  0.1214  0.5000  0.1494  1.0
  N  N3  4  0.0560  0.5000  0.8797  1.0
  N  N4  4  0.1878  0.0000  0.5959  1.0
]