data_CrTeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   3.99
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   99.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrTeRu2
_chemical_formula_sum   'Cr1 Te1 Ru2'
_cell_volume   62.21
_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  0.48  0.0  0.25  1.0
  Te  Te3  1  0.65  1.0  0.65  1.0
  Ru  Ru1  1  0.92  1.0  0.27  1.0
  Ru  Ru2  1  0.44  0.0  0.26  1.0

data_CrTeRu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.9
_cell_length_b   3.99
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   99.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CrTeRu2
_chemical_formula_sum   'Cr1 Te1 Ru2'
_cell_volume   62.21
_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
  Cr  Cr0  1  0.48  0.0  0.25  1.0
  Te  Te1  1  0.65  0.0  0.65  1.0
  Ru  Ru2  1  0.44  0.0  0.26  1.0
  Ru  Ru3  1  0.92  0.0  0.27  1.0

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