data_[Mg2Cr4Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cr  1.6600  1.4000  0.9400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [2.9499]
_cell_length_b [4.4252]
_cell_length_c [8.5233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [MgCr2Ru]
_chemical_formula_sum '[Mg2 Cr4 Ru2]'
_cell_volume [111.2638]
_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  2  0.0000  0.5000  0.5007  1
  Cr  Cr1  2  0.0000  0.0000  0.2745  1
  Cr  Cr2  2  0.0000  0.5000  0.9923  1
  Ru  Ru3  2  0.0000  0.0000  0.7325  1
]