data_Mg3BP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   19.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3BP3
_chemical_formula_sum   'Mg6 B2 P6'
_cell_volume   327.93
_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  Mg2  1  0.0  0.0  0.94  1.0
  Mg  Mg3  1  0.0  0.0  0.82  1.0
  Mg  Mg4  1  0.0  0.53  0.4  1.0
  Mg  Mg5  1  0.19  0.26  0.28  1.0
  Mg  Mg6  1  0.19  0.26  0.36  1.0
  Mg  Mg7  1  0.0  0.53  0.48  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.0  0.0  0.88  1.0
  P  P8  1  0.0  0.53  0.94  1.0
  P  P9  1  0.19  0.26  0.82  1.0
  P  P10  1  0.0  0.0  0.78  1.0
  P  P11  1  0.0  0.0  0.66  1.0
  P  P12  1  0.0  0.0  0.98  1.0
  P  P13  1  0.0  0.0  0.1  1.0

data_Mg3BP3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   19.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3BP3
_chemical_formula_sum   'Mg6 B2 P6'
_cell_volume   327.93
_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  0.82  1.0
  Mg  Mg1  1  0.0  0.0  0.94  1.0
  Mg  Mg2  1  0.0  0.53  0.4  1.0
  Mg  Mg3  1  0.0  0.53  0.48  1.0
  Mg  Mg4  1  0.19  0.26  0.28  1.0
  Mg  Mg5  1  0.19  0.26  0.36  1.0
  B  B6  1  0.0  0.0  0.0  1.0
  B  B7  1  0.0  0.0  0.88  1.0
  P  P8  1  0.0  0.0  0.1  1.0
  P  P9  1  0.0  0.0  0.66  1.0
  P  P10  1  0.0  0.0  0.78  1.0
  P  P11  1  0.0  0.0  0.98  1.0
  P  P12  1  0.0  0.53  0.94  1.0
  P  P13  1  0.19  0.26  0.82  1.0

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