data_Cr2GeTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   6.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2GeTe
_chemical_formula_sum   'Cr2 Ge1 Te1'
_cell_volume   74.06
_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
  Cr  Cr0  1  0.66  0.66  0.19  1.0
  Cr  Cr1  1  0.66  0.66  0.5  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.0  0.0  0.34  1.0

data_Cr2GeTe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   6.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cr2GeTe
_chemical_formula_sum   'Cr4 Ge2 Te2'
_cell_volume   148.11
_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
  Cr  Cr0  2  0.16  0.5  0.19  1.0
  Cr  Cr1  2  0.16  0.5  0.5  1.0
  Ge  Ge2  2  0.0  0.0  0.0  1.0
  Te  Te3  2  0.0  0.0  0.34  1.0

Cr Cr Ge Te
Cr Cr Ge Te 0 2 + + o 0 3 + + o 0 1 o o o 1 3 + + o 2 3 o o o 