data_ReTc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   117.03
_cell_angle_beta   117.03
_cell_angle_gamma   117.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReTc3
_chemical_formula_sum   'Re1 Tc3'
_cell_volume   59.34
_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
  Re  Re0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.81  0.74  0.89  1.0
  Tc  Tc2  1  0.19  0.74  0.89  1.0
  Tc  Tc3  1  0.0  0.53  0.89  1.0

data_ReTc3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   117.03
_cell_angle_beta   100.03
_cell_angle_gamma   100.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReTc3
_chemical_formula_sum   'Re1 Tc3'
_cell_volume   59.34
_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
  Re  Re0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.89  0.08  0.16  1.0
  Tc  Tc2  1  0.89  0.7  0.16  1.0
  Tc  Tc3  1  0.89  0.89  0.37  1.0

Re Tc Tc Tc
Re Tc Tc Tc 0 1 - - - 2 3 o o o 