data_[Li4Ca12N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [11.8619]
_cell_length_b [5.1214]
_cell_length_c [8.9714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiCa3N]
_chemical_formula_sum '[Li4 Ca12 N4]'
_cell_volume [520.8469]
_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
[
  Li  Li0  4  0.1021  0.5000  0.4352  1
  Ca  Ca1  4  0.0802  0.0000  0.1742  1
  Ca  Ca2  4  0.1501  0.0000  0.6759  1
  Ca  Ca3  4  0.1545  0.5000  0.9411  1
  N  N4  4  0.1335  0.0000  0.9321  1
]