data_NbTlMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   2.85
_cell_angle_alpha   100.83
_cell_angle_beta   100.83
_cell_angle_gamma   116.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlMo2
_chemical_formula_sum   'Nb1 Tl1 Mo2'
_cell_volume   71.83
_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  Nb2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.88  0.0  0.0  1.0
  Mo  Mo0  1  0.93  0.66  0.33  1.0
  Mo  Mo1  1  0.93  0.34  0.33  1.0

data_NbTlMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   5.44
_cell_length_c   5.5
_cell_angle_alpha   117.17
_cell_angle_beta   100.83
_cell_angle_gamma   98.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlMo2
_chemical_formula_sum   'Nb1 Tl1 Mo2'
_cell_volume   71.83
_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  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.0  0.88  1.0
  Mo  Mo2  1  0.67  0.34  0.27  1.0
  Mo  Mo3  1  0.98  0.66  0.59  1.0

Nb Tl Mo Mo
Nb Tl Mo Mo 0 1 - o o 1 3 o o o 2 3 o o o 