data_Te2AuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08
_cell_length_b   8.53
_cell_length_c   25.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2AuCl
_chemical_formula_sum   'Te4 Au2 Cl2'
_cell_volume   886.39
_cell_formula_units_Z   2
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
  Te  Te4  1  0.0  0.04  0.19  1.0
  Te  Te5  1  0.0  0.46  0.19  1.0
  Te  Te6  1  0.0  0.96  0.3  1.0
  Te  Te7  1  0.0  0.54  0.3  1.0
  Au  Au0  1  0.5  0.25  0.2  1.0
  Au  Au1  1  0.5  0.75  0.29  1.0
  Cl  Cl2  1  0.5  0.75  0.17  1.0
  Cl  Cl3  1  0.5  0.25  0.32  1.0

Te Te Te Te Au Au Cl Cl 0 6 - - o 0 6 o - o 0 4 - o o 0 4 o o o 0 2 o - o 1 4 - o o 1 4 o o o 1 6 - o o 1 6 o o o 1 3 o o o 2 5 - o o 2 5 o o o 2 7 - + o 2 7 o + o 3 7 - o o 3 7 o o o 3 5 - o o 3 5 o o o 4 7 o o o 5 6 o o o 
data_Te2AuCl
_symmetry_space_group_name_H-M   Pmma
_cell_length_a   8.53
_cell_length_b   4.08
_cell_length_c   25.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   51
_chemical_formula_structural   Te2AuCl
_chemical_formula_sum   'Te4 Au2 Cl2'
_cell_volume   886.39
_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, z'
  4  'x+1/2, y, -z'
  5  'x+1/2, -y, -z'
  6  '-x+1/2, y, z'
  7  '-x, y, -z'
  8  '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
  Te  Te0  4  0.04  0.0  0.55  1.0
  Au  Au1  2  0.25  0.5  0.54  1.0
  Cl  Cl2  2  0.25  0.5  0.43  1.0

Te Te Te Te Au Au Cl Cl