data_CuAs2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   3.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAs2Ru
_chemical_formula_sum   'Cu1 As2 Ru1'
_cell_volume   60.26
_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  Cu2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.53  0.41  0.55  1.0
  As  As1  1  0.53  0.59  0.55  1.0
  Ru  Ru3  1  0.06  0.0  0.0  1.0

data_CuAs2Ru
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.1
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CuAs2Ru
_chemical_formula_sum   'Cu1 As2 Ru1'
_cell_volume   60.31
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  0.0  1.0
  As  As1  2  0.55  0.41  0.53  1.0
  Ru  Ru2  1  0.0  0.0  0.06  1.0

Cu As As Ru
Cu As As Ru 0 3 o o o 1 2 o o o 