data_Sc2TeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   135.7
_cell_angle_beta   125.59
_cell_angle_gamma   72.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TeRu
_chemical_formula_sum   'Sc2 Te1 Ru1'
_cell_volume   77.84
_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
  Sc  Sc1  1  0.96  0.0  0.87  1.0
  Sc  Sc2  1  0.0  0.37  0.31  1.0
  Te  Te3  1  0.0  0.0  0.18  1.0
  Ru  Ru0  1  0.0  0.0  0.0  1.0

data_Sc2TeRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   4.75
_cell_length_c   5.19
_cell_angle_alpha   117.2
_cell_angle_beta   112.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TeRu
_chemical_formula_sum   'Sc2 Te1 Ru1'
_cell_volume   77.84
_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
  Sc  Sc0  1  0.0  0.87  0.91  1.0
  Sc  Sc1  1  0.63  0.94  0.94  1.0
  Te  Te2  1  0.0  0.18  0.18  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Sc Sc Te Ru