data_CuGeTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   4.57
_cell_angle_alpha   91.65
_cell_angle_beta   91.65
_cell_angle_gamma   36.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuGeTe2
_chemical_formula_sum   'Cu1 Ge1 Te2'
_cell_volume   108.41
_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  Cu0  1  0.24  0.0  0.37  1.0
  Ge  Ge1  1  0.75  0.0  0.53  1.0
  Te  Te2  1  0.93  0.0  0.98  1.0
  Te  Te3  1  0.67  0.0  0.54  1.0

data_CuGeTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   4.57
_cell_length_c   6.3
_cell_angle_alpha   91.65
_cell_angle_beta   108.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuGeTe2
_chemical_formula_sum   'Cu1 Ge1 Te2'
_cell_volume   108.41
_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  Cu0  1  0.0  0.37  0.24  1.0
  Ge  Ge1  1  0.0  0.53  0.75  1.0
  Te  Te2  1  0.0  0.54  0.67  1.0
  Te  Te3  1  0.0  0.98  0.93  1.0

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