data_TePRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   121.82
_cell_angle_beta   121.82
_cell_angle_gamma   86.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePRu2
_chemical_formula_sum   'Te1 P1 Ru2'
_cell_volume   62.73
_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
  Te  Te3  1  0.0  0.0  0.27  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.19  0.0  0.64  1.0
  Ru  Ru2  1  0.0  0.19  0.64  1.0

data_TePRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   4.5
_cell_angle_alpha   90.0
_cell_angle_beta   133.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TePRu2
_chemical_formula_sum   'Te2 P2 Ru4'
_cell_volume   125.45
_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
  Te  Te0  2  0.0  0.0  0.27  1.0
  P  P1  2  0.0  0.0  0.0  1.0
  Ru  Ru2  4  0.41  0.41  0.45  1.0

Te P Ru Ru