data_ScRe2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   139.62
_cell_angle_beta   139.62
_cell_angle_gamma   58.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRe2Te
_chemical_formula_sum   'Sc1 Re2 Te1'
_cell_volume   71.9
_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  Sc2  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.0  0.92  0.43  1.0
  Re  Re1  1  0.92  0.0  0.43  1.0
  Te  Te3  1  0.0  0.0  0.86  1.0

data_ScRe2Te
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   119.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScRe2Te
_chemical_formula_sum   'Sc2 Re4 Te2'
_cell_volume   143.79
_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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Re  Re1  4  0.46  0.54  0.49  1.0
  Te  Te2  2  0.0  0.0  0.14  1.0

Sc Re Re Te
Sc Re Re Te 0 3 o o - 1 2 - + o 