data_TlCoRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   131.12
_cell_angle_beta   131.12
_cell_angle_gamma   71.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCoRe2
_chemical_formula_sum   'Tl1 Co1 Re2'
_cell_volume   61.5
_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  0.99  0.95  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.99  0.0  0.95  1.0
  Re  Re2  1  0.0  0.0  0.89  1.0

data_TlCoRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   4.8
_cell_angle_alpha   114.44
_cell_angle_beta   114.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCoRe2
_chemical_formula_sum   'Tl1 Co1 Re2'
_cell_volume   61.5
_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  Tl0  1  0.96  0.95  0.96  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.89  0.89  0.89  1.0
  Re  Re3  1  0.95  0.96  0.96  1.0

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