data_TlCoRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   7.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCoRe2
_chemical_formula_sum   'Tl1 Co1 Re2'
_cell_volume   63.22
_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
  Tl  Tl3  1  0.0  0.0  0.71  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.46  0.46  0.46  1.0
  Re  Re2  1  0.46  0.46  0.95  1.0

data_TlCoRe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   7.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlCoRe2
_chemical_formula_sum   'Tl2 Co2 Re4'
_cell_volume   126.45
_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
  Tl  Tl0  2  0.0  0.0  0.71  1.0
  Co  Co1  2  0.0  0.0  0.0  1.0
  Re  Re2  2  0.46  0.0  0.46  1.0
  Re  Re3  2  0.46  0.0  0.95  1.0

Tl Co Re Re
Tl Co Re Re 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 0 + o o 0 0 o + o 0 1 o o + 1 3 - - - 1 3 - o - 1 3 o - - 1 3 o o - 2 2 + o o 2 2 o + o 