data_[Ca4Te4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Te  2.1000  1.4000  1.2933
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6278]
_cell_length_b [4.4323]
_cell_length_c [8.9398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3862]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaTeN]
_chemical_formula_sum '[Ca4 Te4 N4]'
_cell_volume [371.1246]
_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
[
  Ca  Ca0  4  0.3417  0.2471  0.5857  1
  Te  Te1  4  0.3196  0.7497  0.8302  1
  N  N2  4  0.0535  0.0555  0.5135  1
]