data_TaNiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   141.99
_cell_angle_beta   141.99
_cell_angle_gamma   54.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNiRu
_chemical_formula_sum   'Ta1 Ni1 Ru1'
_cell_volume   43.67
_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  Ta2  1  0.0  0.0  0.76  1.0
  Ni  Ni0  1  0.0  0.0  0.07  1.0
  Ru  Ru1  1  0.0  0.0  0.83  1.0

data_TaNiRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.88
_cell_angle_alpha   90.0
_cell_angle_beta   117.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaNiRu
_chemical_formula_sum   'Ta2 Ni2 Ru2'
_cell_volume   87.35
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.24  1.0
  Ni  Ni1  2  0.0  0.0  0.93  1.0
  Ru  Ru2  2  0.0  0.0  0.17  1.0

Ta Ni Ru
Ta Ni Ru 0 2 o o o 1 2 o o - 