data_Tl(CrGa)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   141.07
_cell_angle_beta   141.07
_cell_angle_gamma   56.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl(CrGa)2
_chemical_formula_sum   'Tl1 Cr2 Ga2'
_cell_volume   100.37
_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  Tl4  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.0  0.12  0.8  1.0
  Cr  Cr1  1  0.12  0.0  0.8  1.0
  Ga  Ga2  1  0.0  0.0  0.84  1.0
  Ga  Ga3  1  0.0  0.0  0.36  1.0

data_Tl(CrGa)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   118.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl(CrGa)2
_chemical_formula_sum   'Tl2 Cr4 Ga4'
_cell_volume   200.74
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Cr  Cr1  4  0.24  0.44  0.68  1.0
  Ga  Ga2  2  0.34  0.5  0.84  1.0
  Ga  Ga3  2  0.36  0.0  0.36  1.0

Tl Cr Cr Ga Ga
Tl Cr Cr Ga Ga 0 3 o o - 0 4 o o o 1 2 o o o 1 3 o o o 1 4 o o o 2 3 o o o 2 4 o o o 