data_MgBP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   3.08
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   96.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBP2
_chemical_formula_sum   'Mg1 B1 P2'
_cell_volume   74.34
_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  Mg1  1  0.43  0.54  0.7  1.0
  B  B0  1  0.01  0.0  0.9  1.0
  P  P2  1  0.33  0.0  0.15  1.0
  P  P3  1  0.55  0.54  0.78  1.0

data_MgBP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.25
_cell_length_c   5.72
_cell_angle_alpha   96.98
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBP2
_chemical_formula_sum   'Mg1 B1 P2'
_cell_volume   74.34
_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  0.46  0.57  0.3  1.0
  B  B1  1  0.0  0.99  0.1  1.0
  P  P2  1  0.0  0.67  0.85  1.0
  P  P3  1  0.46  0.45  0.22  1.0

Mg B P P