data_SrTlRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   138.28
_cell_angle_beta   138.28
_cell_angle_gamma   60.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTlRe2
_chemical_formula_sum   'Sr1 Tl1 Re2'
_cell_volume   84.42
_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
  Sr  Sr2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.99  1.0
  Re  Re0  1  0.0  0.06  0.49  1.0
  Re  Re1  1  0.06  0.0  0.49  1.0

data_SrTlRe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   120.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrTlRe2
_chemical_formula_sum   'Sr2 Tl2 Re4'
_cell_volume   168.84
_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
  Sr  Sr0  2  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.01  0.0  0.01  1.0
  Re  Re2  4  0.03  0.47  0.56  1.0

Sr Tl Re Re
Sr Tl Re Re 0 1 o o - 2 3 o o o 