data_Cu2GeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.24
_cell_length_b   7.24
_cell_length_c   7.24
_cell_angle_alpha   26.26
_cell_angle_beta   26.26
_cell_angle_gamma   26.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2GeSe
_chemical_formula_sum   'Cu2 Ge1 Se1'
_cell_volume   65.37
_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  0.0  0.73  1.0
  Cu  Cu1  1  0.0  0.0  0.21  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.47  1.0

data_Cu2GeSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.69
_cell_length_b   3.29
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   105.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu2GeSe
_chemical_formula_sum   'Cu4 Ge2 Se2'
_cell_volume   130.74
_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  0.27  1.0
  Cu  Cu1  2  0.0  0.0  0.79  1.0
  Ge  Ge2  2  0.0  0.0  0.0  1.0
  Se  Se3  2  0.0  0.0  0.53  1.0

Cu Cu Ge Se