data_LaZrGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   139.27
_cell_angle_beta   138.0
_cell_angle_gamma   59.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrGe2
_chemical_formula_sum   'La1 Zr1 Ge2'
_cell_volume   92.44
_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  La2  1  0.08  0.0  0.13  1.0
  Zr  Zr3  1  0.0  0.0  0.75  1.0
  Ge  Ge0  1  0.08  0.0  0.14  1.0
  Ge  Ge1  1  0.0  0.0  0.53  1.0

data_LaZrGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.29
_cell_length_c   5.98
_cell_angle_alpha   111.0
_cell_angle_beta   110.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrGe2
_chemical_formula_sum   'La1 Zr1 Ge2'
_cell_volume   92.44
_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  0.95  0.87  0.95  1.0
  Zr  Zr1  1  0.25  0.25  0.25  1.0
  Ge  Ge2  1  0.47  0.47  0.47  1.0
  Ge  Ge3  1  0.94  0.86  0.94  1.0

La Zr Ge Ge
La Zr Ge Ge 0 2 o o o 1 3 o o o 