data_TaCu2Ru
_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   135.69
_cell_angle_beta   135.69
_cell_angle_gamma   64.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCu2Ru
_chemical_formula_sum   'Ta1 Cu2 Ru1'
_cell_volume   55.93
_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  0.13  1.0
  Cu  Cu0  1  0.84  0.0  0.06  1.0
  Cu  Cu1  1  0.0  0.84  0.06  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0

data_TaCu2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   4.88
_cell_angle_alpha   90.0
_cell_angle_beta   122.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaCu2Ru
_chemical_formula_sum   'Ta2 Cu4 Ru2'
_cell_volume   111.87
_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  0.13  1.0
  Cu  Cu1  4  0.08  0.08  0.22  1.0
  Ru  Ru2  2  0.0  0.0  0.0  1.0

Ta Cu Cu Ru
Ta Cu Cu Ru 0 1 - o o 0 2 o - o 0 3 o o o 