data_MnTl2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   148.15
_cell_angle_beta   124.61
_cell_angle_gamma   65.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTl2Re
_chemical_formula_sum   'Mn1 Tl2 Re1'
_cell_volume   73.28
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.52  0.0  0.21  1.0
  Tl  Tl3  1  0.0  0.58  0.46  1.0
  Re  Re1  1  0.0  0.0  0.67  1.0

data_MnTl2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   5.16
_cell_length_c   5.55
_cell_angle_alpha   117.7
_cell_angle_beta   105.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTl2Re
_chemical_formula_sum   'Mn1 Tl2 Re1'
_cell_volume   73.28
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.31  0.79  0.31  1.0
  Tl  Tl2  1  0.54  0.12  0.12  1.0
  Re  Re3  1  0.33  0.33  0.33  1.0

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