data_TlGaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   3.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGaCu2
_chemical_formula_sum   'Tl1 Ga1 Cu2'
_cell_volume   68.34
_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  0.95  0.0  0.0  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.47  0.16  0.57  1.0
  Cu  Cu1  1  0.47  0.84  0.57  1.0

data_TlGaCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   102.66
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGaCu2
_chemical_formula_sum   'Tl1 Ga1 Cu2'
_cell_volume   68.34
_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  0.95  0.0  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.57  0.47  0.16  1.0
  Cu  Cu3  1  0.57  0.47  0.84  1.0

Tl Ga Cu Cu
Tl Ga Cu Cu 0 1 + o o 2 3 o - o 