data_[Ca8Br4N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Br  2.9600  1.1500  0.8825
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.4736]
_cell_length_b [4.0105]
_cell_length_c [6.5482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3385]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2BrN2]
_chemical_formula_sum '[Ca8 Br4 N8]'
_cell_volume [371.3215]
_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  0.1566  0.3011  0.6565  1.0
  Br  Br1  4  0.0000  0.2513  0.2500  1.0
  N  N2  8  0.2233  0.1301  0.0263  1.0
]