data_Ca2LaGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   6.66
_cell_angle_alpha   143.36
_cell_angle_beta   131.63
_cell_angle_gamma   62.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaGe
_chemical_formula_sum   'Ca2 La1 Ge1'
_cell_volume   130.46
_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  0.4  1.0
  Ca  Ca1  1  0.09  0.0  0.44  1.0
  La  La3  1  0.0  0.73  0.24  1.0
  Ge  Ge2  1  0.0  0.0  0.73  1.0

data_Ca2LaGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   5.46
_cell_length_c   6.66
_cell_angle_alpha   114.19
_cell_angle_beta   108.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaGe
_chemical_formula_sum   'Ca2 La1 Ge1'
_cell_volume   130.46
_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  0.6  0.6  0.6  1.0
  Ca  Ca1  1  0.65  0.56  0.65  1.0
  La  La2  1  0.76  0.49  0.49  1.0
  Ge  Ge3  1  0.27  0.27  0.27  1.0

Ca Ca La Ge