data_TlNiGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   6.55
_cell_angle_alpha   106.2
_cell_angle_beta   106.2
_cell_angle_gamma   47.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNiGe2
_chemical_formula_sum   'Tl1 Ni1 Ge2'
_cell_volume   85.77
_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  0.6  0.0  0.75  1.0
  Ni  Ni2  1  0.73  0.0  0.15  1.0
  Ge  Ge0  1  0.99  0.0  0.69  1.0
  Ge  Ge1  1  0.38  0.0  0.02  1.0

data_TlNiGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   4.31
_cell_length_c   6.55
_cell_angle_alpha   106.2
_cell_angle_beta   90.0
_cell_angle_gamma   113.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNiGe2
_chemical_formula_sum   'Tl1 Ni1 Ge2'
_cell_volume   85.77
_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  0.0  0.4  0.25  1.0
  Ni  Ni1  1  0.0  0.27  0.85  1.0
  Ge  Ge2  1  0.0  0.01  0.31  1.0
  Ge  Ge3  1  0.0  0.62  0.98  1.0

Tl Ni Ge Ge
Tl Ni Ge Ge 0 2 o o o 1 3 o o o 