data_Cu2GeTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   3.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2GeTe
_chemical_formula_sum   'Cu2 Ge1 Te1'
_cell_volume   72.27
_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  0.43  0.25  0.81  1.0
  Cu  Cu1  1  0.43  0.75  0.81  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.86  0.0  0.0  1.0

data_Cu2GeTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   101.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2GeTe
_chemical_formula_sum   'Cu2 Ge1 Te1'
_cell_volume   72.27
_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  0.81  0.43  0.25  1.0
  Cu  Cu1  1  0.81  0.43  0.75  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.0  0.86  0.0  1.0

Cu Cu Ge Te