data_CuAgTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   125.64
_cell_angle_beta   125.64
_cell_angle_gamma   80.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAgTe2
_chemical_formula_sum   'Cu1 Ag1 Te2'
_cell_volume   90.58
_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
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.0  0.98  1.0
  Te  Te2  1  0.38  0.0  0.99  1.0
  Te  Te3  1  0.0  0.38  0.99  1.0

data_CuAgTe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.74
_cell_length_b   6.74
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   130.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuAgTe2
_chemical_formula_sum   'Cu2 Ag2 Te4'
_cell_volume   181.15
_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
  Cu  Cu0  2  0.0  0.0  0.0  1.0
  Ag  Ag1  2  0.0  0.0  0.98  1.0
  Te  Te2  4  0.31  0.31  0.61  1.0

Cu Ag Te Te
Cu Ag Te Te 0 1 o o - 0 2 o o - 0 3 o o - 1 2 o o o 1 3 o o o 