data_Tl2NiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   151.24
_cell_angle_beta   133.86
_cell_angle_gamma   55.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2NiMo
_chemical_formula_sum   'Tl2 Ni1 Mo1'
_cell_volume   77.19
_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  Tl2  1  0.0  0.38  0.12  1.0
  Tl  Tl3  1  0.0  0.0  0.81  1.0
  Ni  Ni1  1  0.0  0.0  0.79  1.0
  Mo  Mo0  1  0.0  0.38  0.42  1.0

data_Tl2NiMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.76
_cell_length_c   6.07
_cell_angle_alpha   113.07
_cell_angle_beta   104.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2NiMo
_chemical_formula_sum   'Tl2 Ni1 Mo1'
_cell_volume   77.19
_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  0.81  0.81  1.0
  Tl  Tl1  1  0.62  0.74  0.74  1.0
  Ni  Ni2  1  0.0  0.79  0.79  1.0
  Mo  Mo3  1  0.62  0.04  0.04  1.0

Tl Tl Ni Mo