data_Zr2TlCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   139.12
_cell_angle_beta   139.12
_cell_angle_gamma   59.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TlCu2
_chemical_formula_sum   'Zr2 Tl1 Cu2'
_cell_volume   103.37
_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
  Zr  Zr3  1  0.0  0.18  0.72  1.0
  Zr  Zr4  1  0.18  0.0  0.72  1.0
  Tl  Tl2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.56  1.0
  Cu  Cu1  1  0.0  0.0  0.31  1.0

data_Zr2TlCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   119.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2TlCu2
_chemical_formula_sum   'Zr4 Tl2 Cu4'
_cell_volume   206.73
_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
  Zr  Zr0  4  0.13  0.41  0.53  1.0
  Tl  Tl1  2  0.0  0.0  0.0  1.0
  Cu  Cu2  2  0.06  0.5  0.56  1.0
  Cu  Cu3  2  0.31  0.0  0.31  1.0

Zr Zr Tl Cu Cu