data_LaTa5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTa5
_chemical_formula_sum   'La1 Ta5'
_cell_volume   136.0
_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  0.0  0.0  1.0
  Ta  Ta1  1  0.98  0.72  0.0  1.0
  Ta  Ta2  1  0.0  0.44  0.0  1.0
  Ta  Ta3  1  0.98  0.0  0.21  1.0
  Ta  Ta4  1  0.51  0.58  0.21  1.0
  Ta  Ta5  1  0.49  0.58  0.21  1.0

data_LaTa5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTa5
_chemical_formula_sum   'La1 Ta5'
_cell_volume   136.0
_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  0.0  0.0  1.0
  Ta  Ta1  1  0.0  0.0  0.44  1.0
  Ta  Ta2  1  0.0  0.98  0.72  1.0
  Ta  Ta3  1  0.21  0.49  0.58  1.0
  Ta  Ta4  1  0.21  0.51  0.58  1.0
  Ta  Ta5  1  0.21  0.98  0.0  1.0

La Ta Ta Ta Ta Ta
La Ta Ta Ta Ta Ta 0 3 - o o 0 1 - - o 1 3 o + o 1 2 + o o 4 5 o o o 