data_[Zr1In2Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  In  1.7800  1.5500  0.9400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.1941]
_cell_length_b [4.6994]
_cell_length_c [5.4627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [ZrIn2Ru]
_chemical_formula_sum '[Zr1 In2 Ru1]'
_cell_volume [80.3792]
_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
[
  Zr  Zr0  1  0.0000  0.5000  0.5000  1
  In  In1  2  0.3448  0.0000  0.2348  1
  Ru  Ru2  1  0.5000  0.5000  0.0000  1
]