data_TlFeCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   3.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFeCo2
_chemical_formula_sum   'Tl1 Fe1 Co2'
_cell_volume   54.54
_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  0.7  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.35  0.63  0.85  1.0
  Co  Co1  1  0.35  0.37  0.85  1.0

data_TlFeCo2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.69
_cell_length_b   3.84
_cell_length_c   3.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TlFeCo2
_chemical_formula_sum   'Tl1 Fe1 Co2'
_cell_volume   54.55
_cell_formula_units_Z   1
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  1  0.0  0.0  0.7  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Co  Co2  2  0.85  0.37  0.35  1.0

Tl Fe Co Co