data_[Ca4Br6N4]
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/m]
_cell_length_a [13.9385]
_cell_length_b [4.2505]
_cell_length_c [7.2398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9643]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Br3N2]
_chemical_formula_sum '[Ca4 Br6 N4]'
_cell_volume [424.7932]
_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  4  0.1265  0.0000  0.8559  1
  Br  Br1  4  0.2448  0.0000  0.2304  1
  Br  Br2  2  0.0000  0.5000  0.0000  1
  N  N3  4  0.0259  0.0000  0.5711  1
]