data_Ta2CuRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   3.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CuRu
_chemical_formula_sum   'Ta2 Cu1 Ru1'
_cell_volume   62.86
_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  0.4  0.14  0.51  1.0
  Ta  Ta3  1  0.4  0.86  0.51  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.81  0.0  0.0  1.0

data_Ta2CuRu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.66
_cell_length_b   3.01
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   105.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ta2CuRu
_chemical_formula_sum   'Ta2 Cu1 Ru1'
_cell_volume   62.86
_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  0.4  0.5  0.86  1.0
  Ta  Ta1  1  0.4  0.5  0.14  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.81  0.0  0.0  1.0

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