data_[Cu1As2Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.1451]
_cell_length_b [4.8136]
_cell_length_c [4.5472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CuAs2Ru]
_chemical_formula_sum '[Cu1 As2 Ru1]'
_cell_volume [65.9451]
_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
[
  Cu  Cu0  1  0.5049  0.0000  0.4971  1
  As  As1  1  0.4411  0.5000  0.6825  1
  As  As2  1  0.7893  0.0000  0.0572  1
  Ru  Ru3  1  0.7647  0.5000  0.2632  1
]