data_Tl2GaMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   32.14
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2GaMo
_chemical_formula_sum   'Tl2 Ga1 Mo1'
_cell_volume   85.08
_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  0.0  0.21  1.0
  Tl  Tl3  1  0.39  0.0  0.45  1.0
  Ga  Ga0  1  0.0  0.0  0.18  1.0
  Mo  Mo1  1  0.39  0.0  0.47  1.0

data_Tl2GaMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.78
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   106.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2GaMo
_chemical_formula_sum   'Tl2 Ga1 Mo1'
_cell_volume   85.08
_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  0.55  0.39  0.55  1.0
  Tl  Tl1  1  0.79  0.0  0.79  1.0
  Ga  Ga2  1  0.82  0.0  0.82  1.0
  Mo  Mo3  1  0.53  0.39  0.53  1.0

Tl Tl Ga Mo
Tl Tl Ga Mo 0 2 o o o 1 3 o o o 