data_[Mo2As1Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  As  2.1800  1.1500  0.6600
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.8491]
_cell_length_b [4.2296]
_cell_length_c [5.1661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0128]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Mo2AsRu]
_chemical_formula_sum '[Mo2 As1 Ru1]'
_cell_volume [60.8916]
_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
[
  Mo  Mo0  1  0.7328  0.5000  0.2585  1
  Mo  Mo1  1  0.9924  0.0000  0.9871  1
  As  As2  1  0.4270  0.5000  0.7505  1
  Ru  Ru3  1  0.3478  0.0000  0.5039  1
]