data_CuTe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   3.4
_cell_angle_alpha   93.87
_cell_angle_beta   93.87
_cell_angle_gamma   98.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTe2Ru
_chemical_formula_sum   'Cu1 Te2 Ru1'
_cell_volume   75.46
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.37  0.19  0.69  1.0
  Te  Te3  1  0.37  0.81  0.69  1.0
  Ru  Ru1  1  0.09  0.0  0.0  1.0

data_CuTe2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   98.99
_cell_angle_beta   93.87
_cell_angle_gamma   93.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTe2Ru
_chemical_formula_sum   'Cu1 Te2 Ru1'
_cell_volume   75.46
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.69  0.37  0.19  1.0
  Te  Te2  1  0.69  0.37  0.81  1.0
  Ru  Ru3  1  0.0  0.09  0.0  1.0

Cu Te Te Ru
Cu Te Te Ru 0 3 o o o 0 1 o o - 1 3 o o + 1 2 o - o 2 3 o + + 