data_[K2Ca4N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.6592]
_cell_length_b [4.9195]
_cell_length_c [15.6132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5743]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KCa2N]
_chemical_formula_sum '[K2 Ca4 N2]'
_cell_volume [279.2121]
_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
[
  K  K0  2  0.0638  0.2500  0.1233  1.0
  Ca  Ca1  2  0.2298  0.2500  0.4586  1.0
  Ca  Ca2  2  0.3313  0.2500  0.6661  1.0
  N  N3  2  0.2166  0.7500  0.4319  1.0
]