data_[Mg4P2Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  P  2.1900  1.0000  0.5500
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.0517]
_cell_length_b [6.0517]
_cell_length_c [4.3777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Mg2PRu2]
_chemical_formula_sum '[Mg4 P2 Ru4]'
_cell_volume [160.3251]
_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  4  0.1637  0.3363  0.5000  1.0
  P  P1  2  0.0000  0.0000  0.0000  1.0
  Ru  Ru2  4  0.1525  0.6525  0.0000  1.0
]