data_TlCr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.98
_cell_length_b   8.98
_cell_length_c   8.98
_cell_angle_alpha   20.51
_cell_angle_beta   20.51
_cell_angle_gamma   20.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCr2Br
_chemical_formula_sum   'Tl1 Cr2 Br1'
_cell_volume   77.72
_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  0.0  0.85  1.0
  Cr  Cr1  1  0.0  0.0  0.26  1.0
  Cr  Cr2  1  0.0  0.0  0.21  1.0
  Br  Br0  1  0.0  0.0  0.2  1.0

data_TlCr2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.54
_cell_length_b   3.2
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   101.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlCr2Br
_chemical_formula_sum   'Tl2 Cr4 Br2'
_cell_volume   155.43
_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  0.15  1.0
  Cr  Cr1  2  0.0  0.0  0.74  1.0
  Cr  Cr2  2  0.0  0.0  0.79  1.0
  Br  Br3  2  0.0  0.0  0.8  1.0

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