data_TaAs2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAs2Ru
_chemical_formula_sum   'Ta1 As2 Ru1'
_cell_volume   74.62
_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  0.07  0.0  0.37  1.0
  As  As0  1  0.0  0.0  0.45  1.0
  As  As1  1  0.07  0.0  0.73  1.0
  Ru  Ru2  1  0.0  0.0  0.27  1.0

data_TaAs2Ru
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TaAs2Ru
_chemical_formula_sum   'Ta1 As2 Ru1'
_cell_volume   74.64
_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
  Ta  Ta0  1  0.07  0.0  0.37  1.0
  As  As1  1  0.0  0.0  0.45  1.0
  As  As2  1  0.07  0.0  0.73  1.0
  Ru  Ru3  1  0.0  0.0  0.27  1.0

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