data_TlCrRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.76
_cell_angle_alpha   103.84
_cell_angle_beta   103.84
_cell_angle_gamma   34.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCrRe2
_chemical_formula_sum   'Tl1 Cr1 Re2'
_cell_volume   64.48
_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  0.17  0.0  0.31  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.67  0.0  0.99  1.0
  Re  Re2  1  0.67  0.0  0.63  1.0

data_TlCrRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.76
_cell_length_c   4.99
_cell_angle_alpha   103.84
_cell_angle_beta   107.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCrRe2
_chemical_formula_sum   'Tl1 Cr1 Re2'
_cell_volume   64.48
_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  0.0  0.31  0.17  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.0  0.63  0.67  1.0
  Re  Re3  1  0.0  0.99  0.67  1.0

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