data_LaTlGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   148.89
_cell_angle_beta   141.68
_cell_angle_gamma   50.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTlGe
_chemical_formula_sum   'La1 Tl1 Ge1'
_cell_volume   80.51
_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  La1  1  0.0  0.0  0.5  1.0
  Tl  Tl2  1  0.0  0.0  0.04  1.0
  Ge  Ge0  1  0.0  0.0  0.36  1.0

data_LaTlGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.15
_cell_length_c   6.32
_cell_angle_alpha   109.16
_cell_angle_beta   105.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTlGe
_chemical_formula_sum   'La1 Tl1 Ge1'
_cell_volume   80.51
_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  0.5  0.5  0.5  1.0
  Tl  Tl1  1  0.96  0.96  0.96  1.0
  Ge  Ge2  1  0.64  0.64  0.64  1.0

La Tl Ge
La Tl Ge 0 2 o o o 1 2 o o o 