data_[Ca8Br6N4]
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 [14.0402]
_cell_length_b [3.6194]
_cell_length_c [8.6096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca4Br3N2]
_chemical_formula_sum '[Ca8 Br6 N4]'
_cell_volume [423.8664]
_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  0.0957  0.0000  0.7086  1
  Ca  Ca1  4  0.1806  0.5000  0.1038  1
  Br  Br2  4  0.0959  0.5000  0.4039  1
  Br  Br3  2  0.0000  0.0000  0.0000  1
  N  N4  4  0.1988  0.5000  0.8362  1
]