data_[Ca2Al4Si2N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.7419]
_cell_length_b [5.4039]
_cell_length_c [5.1342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CaAl2SiN4]
_chemical_formula_sum '[Ca2 Al4 Si2 N8]'
_cell_volume [187.0528]
_cell_formula_units_Z [2]
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  2  0.0000  0.8302  0.4790  1.0
  Al  Al1  4  0.2486  0.6637  0.9991  1.0
  Si  Si2  2  0.0000  0.1940  0.0017  1.0
  N  N3  4  0.2037  0.3439  0.8630  1.0
  N  N4  2  0.0000  0.2448  0.3427  1.0
  N  N5  2  0.0000  0.8633  0.9524  1.0
]