data_LaCuGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   5.78
_cell_angle_alpha   108.3
_cell_angle_beta   108.3
_cell_angle_gamma   56.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCuGe2
_chemical_formula_sum   'La1 Cu1 Ge2'
_cell_volume   83.0
_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
  La  La3  1  0.76  0.0  0.7  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.33  0.0  0.61  1.0
  Ge  Ge2  1  0.2  0.0  0.79  1.0

data_LaCuGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.3
_cell_length_c   5.78
_cell_angle_alpha   108.3
_cell_angle_beta   90.0
_cell_angle_gamma   118.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCuGe2
_chemical_formula_sum   'La1 Cu1 Ge2'
_cell_volume   83.0
_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
  La  La0  1  0.0  0.24  0.3  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.0  0.67  0.39  1.0
  Ge  Ge3  1  0.0  0.8  0.21  1.0

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