data_Mg2BP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   149.8
_cell_angle_beta   144.31
_cell_angle_gamma   47.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BP
_chemical_formula_sum   'Mg2 B1 P1'
_cell_volume   64.97
_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  0.0  0.86  0.22  1.0
  Mg  Mg2  1  0.0  0.0  0.84  1.0
  B  B0  1  0.0  0.0  0.66  1.0
  P  P3  1  0.0  0.86  0.92  1.0

data_Mg2BP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   3.71
_cell_length_c   6.06
_cell_angle_alpha   107.84
_cell_angle_beta   105.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BP
_chemical_formula_sum   'Mg2 B1 P1'
_cell_volume   64.97
_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  0.16  0.16  0.16  1.0
  Mg  Mg1  1  0.78  0.64  0.64  1.0
  B  B2  1  0.34  0.34  0.34  1.0
  P  P3  1  0.08  0.94  0.94  1.0

Mg Mg B P
Mg Mg B P 0 2 o + o 0 3 o o - 1 3 o - o 1 2 o o o 