data_Ca2LaGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   132.54
_cell_angle_beta   132.54
_cell_angle_gamma   69.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaGe
_chemical_formula_sum   'Ca2 La1 Ge1'
_cell_volume   117.1
_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
  Ca  Ca1  1  0.43  0.0  0.48  1.0
  La  La3  1  0.0  0.43  0.48  1.0
  Ge  Ge2  1  0.0  0.0  0.96  1.0

data_Ca2LaGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   6.04
_cell_angle_alpha   113.73
_cell_angle_beta   113.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaGe
_chemical_formula_sum   'Ca2 La1 Ge1'
_cell_volume   117.1
_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
  Ca  Ca1  1  0.52  0.0  0.95  1.0
  La  La2  1  0.95  0.43  0.95  1.0
  Ge  Ge3  1  0.04  0.0  0.04  1.0

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