data_[Ca6La4N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9621]
_cell_length_b [3.5959]
_cell_length_c [9.0786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0248]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3La2N4]
_chemical_formula_sum '[Ca6 La4 N8]'
_cell_volume [344.7258]
_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  4  0.2156  0.0000  0.8357  1
  Ca  Ca1  2  0.0000  0.0000  0.0000  1
  La  La2  4  0.1005  0.5000  0.3688  1
  N  N3  4  0.0945  0.5000  0.8835  1
  N  N4  4  0.1963  0.0000  0.3063  1
]