data_MgP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgP2
_chemical_formula_sum   'Mg2 P4'
_cell_volume   99.37
_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  0.66  0.35  1.0
  Mg  Mg1  1  0.31  0.33  0.05  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.0  0.0  0.7  1.0
  P  P4  1  0.31  0.33  0.35  1.0
  P  P5  1  0.0  0.66  0.05  1.0

data_MgP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgP2
_chemical_formula_sum   'Mg2 P4'
_cell_volume   99.37
_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  0.66  0.35  1.0
  Mg  Mg1  1  0.31  0.33  0.05  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.0  0.0  0.7  1.0
  P  P4  1  0.0  0.66  0.05  1.0
  P  P5  1  0.31  0.33  0.35  1.0

Mg Mg P P P P
Mg Mg P P P P 0 5 o o o 1 2 o o o 1 4 o o o 2 5 o - o 2 3 o o - 