data_CaGaGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   134.05
_cell_angle_beta   134.05
_cell_angle_gamma   67.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGaGe2
_chemical_formula_sum   'Ca1 Ga1 Ge2'
_cell_volume   83.3
_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  0.0  1.0
  Ga  Ga1  1  0.0  0.0  0.56  1.0
  Ge  Ge2  1  0.0  0.14  0.28  1.0
  Ge  Ge3  1  0.14  0.0  0.28  1.0

data_CaGaGe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   123.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaGaGe2
_chemical_formula_sum   'Ca2 Ga2 Ge4'
_cell_volume   166.59
_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  0.0  1.0
  Ga  Ga1  2  0.0  0.0  0.56  1.0
  Ge  Ge2  4  0.43  0.43  0.15  1.0

Ca Ga Ge Ge
Ca Ga Ge Ge 0 2 o o o 0 3 o o o 0 1 o o - 1 2 o o o 1 3 o o o 2 3 o o o 