data_TlTeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.98
_cell_length_b   7.98
_cell_length_c   7.98
_cell_angle_alpha   155.24
_cell_angle_beta   155.24
_cell_angle_gamma   35.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlTeCl
_chemical_formula_sum   'Tl1 Te1 Cl1'
_cell_volume   89.13
_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  0.76  1.0
  Te  Te1  1  0.0  0.0  0.03  1.0
  Cl  Cl0  1  0.0  0.0  0.43  1.0

data_TlTeCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   7.98
_cell_angle_alpha   90.0
_cell_angle_beta   107.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlTeCl
_chemical_formula_sum   'Tl2 Te2 Cl2'
_cell_volume   178.25
_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  0.26  0.5  0.76  1.0
  Te  Te1  2  0.03  0.0  0.03  1.0
  Cl  Cl2  2  0.43  0.0  0.43  1.0

Tl Te Cl
Tl Te Cl 0 2 o o o 0 1 o o + 1 2 o o o 2 2 + o + 2 2 o + + 