data_TlCuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   149.32
_cell_angle_beta   149.32
_cell_angle_gamma   43.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuCl
_chemical_formula_sum   'Tl1 Cu1 Cl1'
_cell_volume   65.91
_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  Tl2  1  0.0  0.0  0.62  1.0
  Cu  Cu1  1  0.0  0.0  0.59  1.0
  Cl  Cl0  1  0.0  0.0  0.54  1.0

data_TlCuCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   111.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlCuCl
_chemical_formula_sum   'Tl2 Cu2 Cl2'
_cell_volume   131.82
_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  0.12  0.5  0.62  1.0
  Cu  Cu1  2  0.09  0.5  0.59  1.0
  Cl  Cl2  2  0.04  0.5  0.54  1.0

Tl Cu Cl
Tl Cu Cl 0 1 o o o 1 2 o o o 