data_Tl2CrB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.5
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CrB
_chemical_formula_sum   'Tl2 Cr1 B1'
_cell_volume   69.41
_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  0.75  0.75  0.28  1.0
  Tl  Tl3  1  0.75  0.75  0.39  1.0
  Cr  Cr1  1  0.0  0.0  0.84  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Tl2CrB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2CrB
_chemical_formula_sum   'Tl4 Cr2 B2'
_cell_volume   138.83
_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  0.25  0.5  0.28  1.0
  Tl  Tl1  2  0.25  0.5  0.39  1.0
  Cr  Cr2  2  0.0  0.0  0.84  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Tl Tl Cr B
Tl Tl Cr B 0 1 o o o 2 3 o o + 