data_Cr2GeMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   131.9
_cell_angle_beta   131.9
_cell_angle_gamma   70.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2GeMo
_chemical_formula_sum   'Cr2 Ge1 Mo1'
_cell_volume   54.26
_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  0.0  0.89  0.9  1.0
  Cr  Cr1  1  0.89  0.0  0.9  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.79  1.0

data_Cr2GeMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   4.64
_cell_angle_alpha   90.0
_cell_angle_beta   125.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cr2GeMo
_chemical_formula_sum   'Cr4 Ge2 Mo2'
_cell_volume   108.52
_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  4  0.05  0.05  0.99  1.0
  Ge  Ge1  2  0.0  0.0  0.0  1.0
  Mo  Mo2  2  0.21  0.0  0.21  1.0

Cr Cr Ge Mo
Cr Cr Ge Mo 0 2 o + + 0 3 o + o 1 2 + o + 1 3 + o o 2 3 o o - 