data_[Ca14Bi2N4]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [9.6392]
_cell_length_b [12.6629]
_cell_length_c [4.6794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ca7BiN2]
_chemical_formula_sum '[Ca14 Bi2 N4]'
_cell_volume [571.1648]
_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  8  0.1682  0.1421  0.5000  1
  Ca  Ca1  4  0.0000  0.2988  0.0000  1
  Ca  Ca2  2  0.0000  0.5000  0.5000  1
  Bi  Bi3  2  0.0000  0.0000  0.0000  1
  N  N4  4  0.0000  0.2789  0.5000  1
]