data_TlCo2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   4.25
_cell_angle_alpha   124.95
_cell_angle_beta   124.95
_cell_angle_gamma   81.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCo2B
_chemical_formula_sum   'Tl1 Co2 B1'
_cell_volume   49.73
_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  0.22  1.0
  Co  Co1  1  0.97  0.0  0.61  1.0
  Co  Co2  1  0.0  0.97  0.61  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_TlCo2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   4.25
_cell_angle_alpha   90.0
_cell_angle_beta   130.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlCo2B
_chemical_formula_sum   'Tl2 Co4 B2'
_cell_volume   99.46
_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  0.22  1.0
  Co  Co1  4  0.02  0.02  0.64  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Tl Co Co B
Tl Co Co B 0 3 o o o 1 2 + - o 