data_[Sr4Ca12N4]
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 [P2_1/c]
_cell_length_a [11.2500]
_cell_length_b [6.5753]
_cell_length_c [8.8744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4181]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrCa3N]
_chemical_formula_sum '[Sr4 Ca12 N4]'
_cell_volume [649.3801]
_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  0.4244  0.1738  0.8125  1.0
  Ca  Ca1  4  0.0460  0.5691  0.1746  1.0
  Ca  Ca2  4  0.1383  0.0872  0.0501  1.0
  Ca  Ca3  4  0.2581  0.6544  0.9348  1.0
  N  N4  4  0.0558  0.7374  0.4350  1.0
]