data_Zn2CrGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   137.37
_cell_angle_beta   137.37
_cell_angle_gamma   61.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CrGe
_chemical_formula_sum   'Zn2 Cr1 Ge1'
_cell_volume   58.68
_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
  Zn  Zn2  1  0.0  0.84  0.17  1.0
  Zn  Zn3  1  0.84  0.0  0.17  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.0  0.0  0.34  1.0

data_Zn2CrGe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   120.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zn2CrGe
_chemical_formula_sum   'Zn4 Cr2 Ge2'
_cell_volume   117.36
_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
  Zn  Zn0  4  0.08  0.08  0.33  1.0
  Cr  Cr1  2  0.0  0.0  0.0  1.0
  Ge  Ge2  2  0.0  0.0  0.34  1.0

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