data_La2FeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   3.73
_cell_angle_alpha   91.48
_cell_angle_beta   91.48
_cell_angle_gamma   97.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2FeAs
_chemical_formula_sum   'La2 Fe1 As1'
_cell_volume   93.66
_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  0.59  0.11  0.86  1.0
  La  La3  1  0.59  0.89  0.86  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.33  0.0  0.0  1.0

data_La2FeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   97.14
_cell_angle_beta   91.48
_cell_angle_gamma   91.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2FeAs
_chemical_formula_sum   'La2 Fe1 As1'
_cell_volume   93.66
_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  0.86  0.59  0.11  1.0
  La  La1  1  0.86  0.59  0.89  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.33  0.0  1.0

La La Fe As
La La Fe As 0 1 o - o 0 3 o o + 1 3 o + + 2 3 o o o 