data_TlCr2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   134.09
_cell_angle_beta   134.09
_cell_angle_gamma   66.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCr2Mo
_chemical_formula_sum   'Tl1 Cr2 Mo1'
_cell_volume   60.85
_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
  Tl  Tl3  1  0.0  0.92  0.06  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.92  0.0  0.06  1.0
  Mo  Mo2  1  0.0  0.0  0.11  1.0

data_TlCr2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   4.93
_cell_angle_alpha   112.95
_cell_angle_beta   112.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCr2Mo
_chemical_formula_sum   'Tl1 Cr2 Mo1'
_cell_volume   60.85
_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
  Tl  Tl0  1  0.87  0.92  0.87  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.94  0.0  0.87  1.0
  Mo  Mo3  1  0.89  0.0  0.89  1.0

Tl Cr Cr Mo
Tl Cr Cr Mo 0 3 o + o 0 1 o + o 1 2 - o o 1 3 o o o 2 3 + o o 