data_[Sb2Mo1Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  Mo  2.1600  1.4500  0.7750
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.0313]
_cell_length_b [3.0313]
_cell_length_c [9.1632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Sb2MoRu]
_chemical_formula_sum '[Sb2 Mo1 Ru1]'
_cell_volume [84.1984]
_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
[
  Sb  Sb0  1  0.0000  0.0000  0.9228  1
  Sb  Sb1  1  0.5000  0.5000  0.3155  1
  Mo  Mo2  1  0.0000  0.0000  0.5394  1
  Ru  Ru3  1  0.5000  0.5000  0.7223  1
]