data_Ca2ZnGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.26
_cell_length_b   9.26
_cell_length_c   9.26
_cell_angle_alpha   23.28
_cell_angle_beta   23.28
_cell_angle_gamma   23.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZnGe
_chemical_formula_sum   'Ca2 Zn1 Ge1'
_cell_volume   108.92
_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
  Ca  Ca0  1  0.0  0.0  0.66  1.0
  Ca  Ca1  1  0.0  0.0  0.35  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.0  0.0  0.51  1.0

data_Ca2ZnGe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.47
_cell_length_b   3.74
_cell_length_c   9.26
_cell_angle_alpha   90.0
_cell_angle_beta   103.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2ZnGe
_chemical_formula_sum   'Ca4 Zn2 Ge2'
_cell_volume   217.84
_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
  Ca  Ca0  2  0.0  0.0  0.65  1.0
  Ca  Ca1  2  0.0  0.0  0.34  1.0
  Zn  Zn2  2  0.0  0.0  0.0  1.0
  Ge  Ge3  2  0.0  0.0  0.49  1.0

Ca Ca Zn Ge
Ca Ca Zn Ge 0 3 o o o 0 2 o o + 1 3 o o o 1 2 o o o 2 2 o + - 2 2 + - o 2 2 + o - 