data_Mg2PRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.8
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   37.5
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2PRu
_chemical_formula_sum   'Mg2 P1 Ru1'
_cell_volume   67.32
_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  0.34  1.0
  Mg  Mg1  1  0.9  0.0  0.04  1.0
  P  P2  1  0.0  0.0  0.9  1.0
  Ru  Ru3  1  0.9  0.0  0.16  1.0

data_Mg2PRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.8
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   108.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2PRu
_chemical_formula_sum   'Mg2 P1 Ru1'
_cell_volume   67.32
_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  0.66  0.0  0.66  1.0
  Mg  Mg1  1  0.96  0.9  0.96  1.0
  P  P2  1  0.1  0.0  0.1  1.0
  Ru  Ru3  1  0.84  0.9  0.84  1.0

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