data_[Zr1Cr1Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cr  1.6600  1.4000  0.9400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.8683]
_cell_length_b [4.3860]
_cell_length_c [5.1097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7811]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ZrCrRu2]
_chemical_formula_sum '[Zr1 Cr1 Ru2]'
_cell_volume [62.9277]
_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  0.5106  0.0000  0.4915  1
  Cr  Cr1  1  0.1662  0.5000  0.7917  1
  Ru  Ru2  1  0.0618  0.0000  0.9759  1
  Ru  Ru3  1  0.7614  0.5000  0.2409  1
]