data_[Ca16Bi4Te4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Bi  2.0200  1.6000  1.0350
  Te  2.1000  1.4000  1.2933
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.8411]
_cell_length_b [16.1506]
_cell_length_c [6.8471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca4BiTeN]
_chemical_formula_sum '[Ca16 Bi4 Te4 N4]'
_cell_volume [756.5201]
_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  8  0.2500  0.2500  0.0000  1.0
  Ca  Ca1  4  0.0000  0.0978  0.7500  1.0
  Ca  Ca2  4  0.0000  0.4046  0.7500  1.0
  Bi  Bi3  4  0.0000  0.3944  0.2500  1.0
  Te  Te4  4  0.0000  0.1068  0.2500  1.0
  N  N5  4  0.0000  0.2483  0.7500  1.0
]