data_[Ca24Bi8As2N6]
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
  As  2.1800  1.1500  0.6600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [10.1386]
_cell_length_b [10.1386]
_cell_length_c [10.1386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Ca12Bi4AsN3]
_chemical_formula_sum '[Ca24 Bi8 As2 N6]'
_cell_volume [1042.1591]
_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  12  0.0000  0.0000  0.2692  1.0
  Ca  Ca1  12  0.0000  0.2500  0.5000  1.0
  Bi  Bi2  8  0.2500  0.2500  0.2500  1.0
  As  As3  2  0.0000  0.0000  0.0000  1.0
  N  N4  6  0.0000  0.0000  0.5000  1.0
]