data_Mg3BN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   16.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3BN3
_chemical_formula_sum   'Mg6 B2 N6'
_cell_volume   177.83
_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
  Mg  Mg0  1  0.78  0.03  0.18  1.0
  Mg  Mg1  1  0.0  0.06  0.1  1.0
  Mg  Mg2  1  0.0  0.06  0.98  1.0
  Mg  Mg3  1  0.78  0.03  0.06  1.0
  Mg  Mg4  1  0.0  0.0  0.04  1.0
  Mg  Mg5  1  0.0  0.0  0.12  1.0
  B  B6  1  0.0  0.0  0.0  1.0
  B  B7  1  0.0  0.0  0.08  1.0
  N  N8  1  0.0  0.0  0.81  1.0
  N  N9  1  0.0  0.0  0.73  1.0
  N  N10  1  0.0  0.0  0.35  1.0
  N  N11  1  0.0  0.0  0.43  1.0
  N  N12  1  0.78  0.03  0.12  1.0
  N  N13  1  0.0  0.06  0.04  1.0

data_Mg3BN3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   16.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3BN3
_chemical_formula_sum   'Mg6 B2 N6'
_cell_volume   177.83
_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
  Mg  Mg0  1  0.0  0.0  0.04  1.0
  Mg  Mg1  1  0.0  0.0  0.12  1.0
  Mg  Mg2  1  0.0  0.06  0.1  1.0
  Mg  Mg3  1  0.0  0.06  0.98  1.0
  Mg  Mg4  1  0.78  0.03  0.06  1.0
  Mg  Mg5  1  0.78  0.03  0.18  1.0
  B  B6  1  0.0  0.0  0.0  1.0
  B  B7  1  0.0  0.0  0.08  1.0
  N  N8  1  0.0  0.0  0.35  1.0
  N  N9  1  0.0  0.0  0.43  1.0
  N  N10  1  0.0  0.0  0.73  1.0
  N  N11  1  0.0  0.0  0.81  1.0
  N  N12  1  0.0  0.06  0.04  1.0
  N  N13  1  0.78  0.03  0.12  1.0

Mg Mg Mg Mg Mg Mg B B N N N N N N
Mg Mg Mg Mg Mg Mg B B N N N N N N 0 12 o o o 1 7 o o o 1 5 o o o 1 3 - o o 1 12 - o o 2 6 o o + 3 4 + o o 3 7 + o o 3 13 + o o 3 12 o o o 4 13 o o o 5 12 - o o 8 9 o o o 10 11 o o o 