data_TlCrCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   5.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCrCo2
_chemical_formula_sum   'Tl1 Cr1 Co2'
_cell_volume   57.02
_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  0.55  0.55  0.5  1.0
  Cr  Cr2  1  0.0  0.0  0.52  1.0
  Co  Co0  1  0.0  0.0  0.24  1.0
  Co  Co1  1  0.55  0.55  0.58  1.0

data_TlCrCo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   5.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlCrCo2
_chemical_formula_sum   'Tl2 Cr2 Co4'
_cell_volume   114.04
_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  0.05  0.5  0.5  1.0
  Cr  Cr1  2  0.0  0.0  0.52  1.0
  Co  Co2  2  0.0  0.0  0.24  1.0
  Co  Co3  2  0.05  0.5  0.58  1.0

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