data_TlCo2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.46
_cell_length_b   8.46
_cell_length_c   8.46
_cell_angle_alpha   19.53
_cell_angle_beta   19.53
_cell_angle_gamma   19.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCo2Ni
_chemical_formula_sum   'Tl1 Co2 Ni1'
_cell_volume   59.16
_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  0.44  1.0
  Co  Co0  1  0.0  0.0  0.46  1.0
  Co  Co1  1  0.0  0.0  0.42  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0

data_TlCo2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.97
_cell_length_b   2.87
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   101.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlCo2Ni
_chemical_formula_sum   'Tl2 Co4 Ni2'
_cell_volume   118.32
_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  0.56  1.0
  Co  Co1  2  0.0  0.0  0.54  1.0
  Co  Co2  2  0.0  0.0  0.58  1.0
  Ni  Ni3  2  0.0  0.0  0.0  1.0

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