data_CrTeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   144.91
_cell_angle_beta   129.4
_cell_angle_gamma   63.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrTeRu2
_chemical_formula_sum   'Cr1 Te1 Ru2'
_cell_volume   61.03
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.0  0.0  0.41  1.0
  Ru  Ru1  1  0.0  0.21  0.06  1.0
  Ru  Ru2  1  0.56  0.0  0.35  1.0

data_CrTeRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.43
_cell_length_c   5.18
_cell_angle_alpha   115.3
_cell_angle_beta   107.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrTeRu2
_chemical_formula_sum   'Cr1 Te1 Ru2'
_cell_volume   61.03
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.0  0.41  0.41  1.0
  Ru  Ru2  1  0.0  0.35  0.79  1.0
  Ru  Ru3  1  0.79  0.85  0.85  1.0

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