data_MgP2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   3.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgP2Pb
_chemical_formula_sum   'Mg1 P2 Pb1'
_cell_volume   83.0
_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  0.0  1.0
  P  P1  1  0.5  0.87  0.86  1.0
  P  P2  1  0.5  0.13  0.86  1.0
  Pb  Pb3  1  0.99  0.0  0.0  1.0

data_MgP2Pb
_symmetry_space_group_name_H-M   P2
_cell_length_a   4.78
_cell_length_b   3.72
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   102.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   MgP2Pb
_chemical_formula_sum   'Mg1 P2 Pb1'
_cell_volume   83.0
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.0  1.0
  P  P1  2  0.5  0.14  0.87  1.0
  Pb  Pb2  1  0.0  0.0  0.0  1.0

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