data_LaScTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   144.27
_cell_angle_beta   128.6
_cell_angle_gamma   64.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScTa2
_chemical_formula_sum   'La1 Sc1 Ta2'
_cell_volume   92.96
_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  0.81  0.0  0.88  1.0
  Sc  Sc1  1  0.0  0.0  0.6  1.0
  Ta  Ta2  1  0.81  0.0  0.29  1.0
  Ta  Ta3  1  0.0  0.0  0.24  1.0

data_LaScTa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   5.12
_cell_length_c   5.91
_cell_angle_alpha   115.7
_cell_angle_beta   107.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScTa2
_chemical_formula_sum   'La1 Sc1 Ta2'
_cell_volume   92.96
_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  0.93  0.12  0.93  1.0
  Sc  Sc1  1  0.4  0.4  0.4  1.0
  Ta  Ta2  1  0.53  0.71  0.53  1.0
  Ta  Ta3  1  0.76  0.76  0.76  1.0

La Sc Ta Ta
La Sc Ta Ta 0 3 + o + 1 2 - o o 2 3 + o o 