data_Mg(BP3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(BP3)2
_chemical_formula_sum   'Mg2 B4 P12'
_cell_volume   315.18
_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  Mg4  1  0.0  0.0  0.0  1.0
  Mg  Mg5  1  0.55  0.55  0.05  1.0
  B  B0  1  0.0  0.0  0.65  1.0
  B  B1  1  0.55  0.55  0.7  1.0
  B  B2  1  0.55  0.55  0.41  1.0
  B  B3  1  0.0  0.0  0.46  1.0
  P  P6  1  0.63  0.63  0.0  1.0
  P  P7  1  0.47  0.47  0.0  1.0
  P  P8  1  0.92  0.18  0.05  1.0
  P  P9  1  0.18  0.92  0.05  1.0
  P  P10  1  0.91  0.91  0.13  1.0
  P  P11  1  0.19  0.19  0.13  1.0
  P  P12  1  0.64  0.47  0.18  1.0
  P  P13  1  0.47  0.64  0.18  1.0
  P  P14  1  0.64  0.47  0.92  1.0
  P  P15  1  0.47  0.64  0.92  1.0
  P  P16  1  0.91  0.91  0.98  1.0
  P  P17  1  0.19  0.19  0.98  1.0

data_Mg(BP3)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   12.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg(BP3)2
_chemical_formula_sum   'Mg4 B8 P24'
_cell_volume   630.36
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Mg  Mg1  2  0.05  0.5  0.05  1.0
  B  B2  2  0.0  0.0  0.46  1.0
  B  B3  2  0.0  0.0  0.65  1.0
  B  B4  2  0.05  0.5  0.41  1.0
  B  B5  2  0.05  0.5  0.7  1.0
  P  P6  4  0.05  0.41  0.18  1.0
  P  P7  4  0.05  0.41  0.92  1.0
  P  P8  4  0.05  0.13  0.05  1.0
  P  P9  2  0.13  0.5  0.0  1.0
  P  P10  2  0.19  0.0  0.13  1.0
  P  P11  2  0.19  0.0  0.98  1.0
  P  P12  2  0.41  0.5  0.13  1.0
  P  P13  2  0.41  0.5  0.98  1.0
  P  P14  2  0.47  0.0  0.0  1.0

Mg Mg B B B B P P P P P P P P P P P P
Mg Mg B B B B P P P P P P P P P P P P 0 16 - - - 0 8 - o o 0 9 o - o 0 10 - - o 0 17 o o - 1 7 o o o 1 6 o o o 2 5 o o o 2 3 - - o 3 15 o o o 3 14 o o o 4 13 o o o 4 12 o o o 4 5 + + o 6 14 o o - 6 15 o o - 7 14 o o - 7 15 o o - 8 10 o - o 8 11 + o o 8 17 + o - 9 10 - o o 9 11 o + o 9 17 o + - 10 16 o o - 10 11 + + o 11 17 o o - 12 13 o o o 14 15 o o o 