data_NbTl2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.18
_cell_angle_alpha   96.85
_cell_angle_beta   96.85
_cell_angle_gamma   32.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Cr
_chemical_formula_sum   'Nb1 Tl2 Cr1'
_cell_volume   77.85
_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
  Nb  Nb1  1  0.98  0.0  0.81  1.0
  Tl  Tl2  1  0.48  0.0  0.05  1.0
  Tl  Tl3  1  0.54  0.0  0.34  1.0
  Cr  Cr0  1  0.79  0.0  0.65  1.0

data_NbTl2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   5.18
_cell_length_c   5.29
_cell_angle_alpha   96.85
_cell_angle_beta   106.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Cr
_chemical_formula_sum   'Nb1 Tl2 Cr1'
_cell_volume   77.85
_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
  Nb  Nb0  1  0.0  0.81  0.98  1.0
  Tl  Tl1  1  0.0  0.05  0.48  1.0
  Tl  Tl2  1  0.0  0.34  0.54  1.0
  Cr  Cr3  1  0.0  0.65  0.79  1.0

Nb Tl Tl Cr
Nb Tl Tl Cr 0 3 o o o 1 2 o o o 