data_Mg14FeBO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   8.47
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14FeBO16
_chemical_formula_sum   'Mg14 Fe1 B1 O16'
_cell_volume   304.0
_cell_formula_units_Z   1
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  0.24  0.26  1.0
  Mg  Mg1  1  0.0  0.0  0.26  1.0
  Mg  Mg2  1  0.1  0.07  0.0  1.0
  Mg  Mg3  1  0.1  0.41  0.0  1.0
  Mg  Mg4  1  0.1  0.11  0.26  1.0
  Mg  Mg5  1  0.1  0.37  0.26  1.0
  Mg  Mg6  1  0.1  0.24  0.38  1.0
  Mg  Mg7  1  0.1  0.0  0.42  1.0
  Mg  Mg8  1  0.1  0.24  0.15  1.0
  Mg  Mg9  1  0.1  0.0  0.1  1.0
  Mg  Mg10  1  0.0  0.1  0.41  1.0
  Mg  Mg11  1  0.0  0.37  0.41  1.0
  Mg  Mg12  1  0.0  0.1  0.11  1.0
  Mg  Mg13  1  0.0  0.37  0.11  1.0
  Fe  Fe14  1  0.0  0.24  0.0  1.0
  B  B15  1  0.0  0.0  0.0  1.0
  O  O16  1  0.0  0.24  0.35  1.0
  O  O17  1  0.0  0.0  0.41  1.0
  O  O18  1  0.0  0.24  0.17  1.0
  O  O19  1  0.0  0.0  0.12  1.0
  O  O20  1  0.1  0.12  0.41  1.0
  O  O21  1  0.1  0.36  0.41  1.0
  O  O22  1  0.1  0.12  0.12  1.0
  O  O23  1  0.1  0.36  0.12  1.0
  O  O24  1  0.1  0.24  0.0  1.0
  O  O25  1  0.1  0.0  0.0  1.0
  O  O26  1  0.1  0.24  0.26  1.0
  O  O27  1  0.1  0.0  0.26  1.0
  O  O28  1  0.0  0.01  0.0  1.0
  O  O29  1  0.0  0.47  0.0  1.0
  O  O30  1  0.0  0.11  0.26  1.0
  O  O31  1  0.0  0.37  0.26  1.0

data_Mg14FeBO16
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   8.47
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14FeBO16
_chemical_formula_sum   'Mg14 Fe1 B1 O16'
_cell_volume   304.0
_cell_formula_units_Z   1
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  0.26  1.0
  Mg  Mg1  1  0.0  0.1  0.11  1.0
  Mg  Mg2  1  0.0  0.1  0.41  1.0
  Mg  Mg3  1  0.0  0.24  0.26  1.0
  Mg  Mg4  1  0.0  0.37  0.11  1.0
  Mg  Mg5  1  0.0  0.37  0.41  1.0
  Mg  Mg6  1  0.1  0.0  0.1  1.0
  Mg  Mg7  1  0.1  0.0  0.42  1.0
  Mg  Mg8  1  0.1  0.07  -0.0  1.0
  Mg  Mg9  1  0.1  0.11  0.26  1.0
  Mg  Mg10  1  0.1  0.24  0.15  1.0
  Mg  Mg11  1  0.1  0.24  0.38  1.0
  Mg  Mg12  1  0.1  0.37  0.26  1.0
  Mg  Mg13  1  0.1  0.41  -0.0  1.0
  Fe  Fe14  1  0.0  0.24  -0.0  1.0
  B  B15  1  0.0  0.0  0.0  1.0
  O  O16  1  0.0  0.0  0.12  1.0
  O  O17  1  0.0  0.0  0.41  1.0
  O  O18  1  0.0  0.01  -0.0  1.0
  O  O19  1  0.0  0.11  0.26  1.0
  O  O20  1  0.0  0.24  0.17  1.0
  O  O21  1  0.0  0.24  0.35  1.0
  O  O22  1  0.0  0.37  0.26  1.0
  O  O23  1  0.0  0.47  -0.0  1.0
  O  O24  1  0.1  0.0  -0.0  1.0
  O  O25  1  0.1  0.0  0.26  1.0
  O  O26  1  0.1  0.12  0.12  1.0
  O  O27  1  0.1  0.12  0.41  1.0
  O  O28  1  0.1  0.24  -0.0  1.0
  O  O29  1  0.1  0.24  0.26  1.0
  O  O30  1  0.1  0.36  0.12  1.0
  O  O31  1  0.1  0.36  0.41  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Fe B O O O O O O O O O O O O O O O O
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Fe B O O O O O O O O O O O O O O O O 0 26 o o o 1 27 o o o 2 28 o o o 2 25 o o o 3 29 o o o 4 30 o o o 5 31 o o o 6 16 o o o 7 17 o o o 8 18 o o o 9 19 o o o 10 20 o o o 11 21 o o o 12 22 o o o 13 23 o o o 14 24 o o o 15 28 o o o 15 25 o o o 25 28 o o o 