data_[Mn1Cu1Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Cu  1.9000  1.3500  0.8200
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.7433]
_cell_length_b [2.7433]
_cell_length_c [7.2122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [MnCuRu2]
_chemical_formula_sum '[Mn1 Cu1 Ru2]'
_cell_volume [54.2771]
_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
[
  Mn  Mn0  1  0.5000  0.5000  0.7440  1
  Cu  Cu1  1  0.0000  0.0000  0.5036  1
  Ru  Ru2  1  0.0000  0.0000  0.0046  1
  Ru  Ru3  1  0.5000  0.5000  0.2477  1
]