data_La2TaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   144.24
_cell_angle_beta   125.95
_cell_angle_gamma   66.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2TaFe
_chemical_formula_sum   'La2 Ta1 Fe1'
_cell_volume   91.62
_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  0.78  0.0  0.98  1.0
  La  La2  1  0.0  0.64  0.88  1.0
  Ta  Ta3  1  0.0  0.0  0.86  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_La2TaFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   5.28
_cell_length_c   5.81
_cell_angle_alpha   117.02
_cell_angle_beta   107.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2TaFe
_chemical_formula_sum   'La2 Ta1 Fe1'
_cell_volume   91.62
_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  0.12  0.76  0.76  1.0
  La  La1  1  0.8  0.02  0.8  1.0
  Ta  Ta2  1  0.14  0.14  0.14  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

La La Ta Fe