data_TaAs2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   143.84
_cell_angle_beta   120.41
_cell_angle_gamma   71.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAs2Ru
_chemical_formula_sum   'Ta1 As2 Ru1'
_cell_volume   65.85
_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
  Ta  Ta3  1  0.0  0.0  0.12  1.0
  As  As0  1  0.58  0.0  0.93  1.0
  As  As1  1  0.0  0.53  0.19  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0

data_TaAs2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.06
_cell_length_c   5.09
_cell_angle_alpha   119.79
_cell_angle_beta   108.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAs2Ru
_chemical_formula_sum   'Ta1 As2 Ru1'
_cell_volume   65.85
_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
  Ta  Ta0  1  0.0  0.12  0.12  1.0
  As  As1  1  0.0  0.93  0.36  1.0
  As  As2  1  0.47  0.66  0.66  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Ta As As Ru
Ta As As Ru 0 3 o o o 0 1 - o - 0 2 o o o 1 3 + o + 2 3 o o o 