data_[Sr4Ca8N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [25.2773]
_cell_length_b [3.7365]
_cell_length_c [6.1346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrCa2N]
_chemical_formula_sum '[Sr4 Ca8 N4]'
_cell_volume [566.2485]
_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
[
  Sr  Sr0  4  0.0527  0.5000  0.7967  1
  Ca  Ca1  4  0.1985  0.5000  0.5384  1
  Ca  Ca2  4  0.2002  0.0000  0.0391  1
  N  N3  4  0.2498  0.5000  0.2527  1
]