data_TlCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   4.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCo3
_chemical_formula_sum   'Tl2 Co6'
_cell_volume   111.12
_cell_formula_units_Z   2
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  Tl6  1  0.76  0.59  0.16  1.0
  Tl  Tl7  1  0.0  0.19  0.05  1.0
  Co  Co0  1  0.0  0.41  0.16  1.0
  Co  Co1  1  0.46  0.08  0.16  1.0
  Co  Co2  1  0.54  0.08  0.16  1.0
  Co  Co3  1  0.22  0.7  0.05  1.0
  Co  Co4  1  0.3  0.7  0.05  1.0
  Co  Co5  1  0.76  0.37  0.05  1.0

data_TlCo3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.21
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlCo3
_chemical_formula_sum   'Tl2 Co6'
_cell_volume   111.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.05  0.38  0.2  1.0
  Co  Co1  2  0.05  0.08  0.69  1.0
  Co  Co2  2  0.05  0.16  0.69  1.0
  Co  Co3  2  0.05  0.62  0.02  1.0

Tl Tl Co Co Co Co Co Co