data_TlCr2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   137.74
_cell_angle_beta   135.93
_cell_angle_gamma   62.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCr2Ni
_chemical_formula_sum   'Tl1 Cr2 Ni1'
_cell_volume   55.86
_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
  Cr  Cr0  1  0.78  0.0  0.1  1.0
  Cr  Cr1  1  0.0  0.86  0.12  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0

data_TlCr2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   3.71
_cell_length_c   4.94
_cell_angle_alpha   112.04
_cell_angle_beta   111.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCr2Ni
_chemical_formula_sum   'Tl1 Cr2 Ni1'
_cell_volume   55.86
_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  Tl0  1  0.78  0.78  0.78  1.0
  Cr  Cr1  1  0.68  0.9  0.68  1.0
  Cr  Cr2  1  0.88  0.73  0.73  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

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