data_La4FeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.01
_cell_length_b   6.59
_cell_length_c   10.05
_cell_angle_alpha   90.0
_cell_angle_beta   119.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4FeS7
_chemical_formula_sum   'La8 Fe2 S14'
_cell_volume   575.03
_cell_formula_units_Z   2
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  0.93  0.45  0.01  1.0
  La  La3  1  0.41  0.2  0.83  1.0
  La  La4  1  0.94  0.16  0.43  1.0
  La  La5  1  0.64  0.21  0.2  1.0
  La  La6  1  0.08  0.15  0.71  1.0
  La  La7  1  0.37  0.92  0.51  1.0
  La  La8  1  0.06  0.87  0.28  1.0
  La  La9  1  0.6  0.9  0.89  1.0
  Fe  Fe0  1  0.0  0.11  0.0  1.0
  Fe  Fe1  1  0.01  0.81  0.71  1.0
  S  S10  1  0.15  0.24  0.8  1.0
  S  S11  1  0.09  0.33  0.37  1.0
  S  S12  1  0.71  0.18  0.63  1.0
  S  S13  1  0.98  0.09  0.83  1.0
  S  S14  1  0.17  0.47  0.96  1.0
  S  S15  1  0.41  0.44  0.74  1.0
  S  S16  1  0.42  0.45  0.02  1.0
  S  S17  1  0.3  0.47  0.08  1.0
  S  S18  1  0.92  0.62  0.35  1.0
  S  S19  1  0.86  0.54  0.91  1.0
  S  S20  1  0.02  0.8  0.89  1.0
  S  S21  1  0.59  0.16  0.69  1.0
  S  S22  1  0.59  0.15  0.98  1.0
  S  S23  1  0.84  0.17  0.76  1.0

data_La4FeS7
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.59
_cell_length_b   10.01
_cell_length_c   10.05
_cell_angle_alpha   119.86
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4FeS7
_chemical_formula_sum   'La8 Fe2 S14'
_cell_volume   575.03
_cell_formula_units_Z   2
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  0.08  0.63  0.49  1.0
  La  La1  1  0.1  0.4  0.11  1.0
  La  La2  1  0.13  0.94  0.72  1.0
  La  La3  1  0.55  0.07  0.99  1.0
  La  La4  1  0.79  0.36  0.8  1.0
  La  La5  1  0.8  0.59  0.17  1.0
  La  La6  1  0.84  0.06  0.57  1.0
  La  La7  1  0.85  0.92  0.29  1.0
  Fe  Fe8  1  0.19  0.99  0.29  1.0
  Fe  Fe9  1  0.89  1.0  1.0  1.0
  S  S10  1  0.2  0.98  0.11  1.0
  S  S11  1  0.38  0.08  0.65  1.0
  S  S12  1  0.46  0.14  0.09  1.0
  S  S13  1  0.53  0.7  0.92  1.0
  S  S14  1  0.53  0.83  0.04  1.0
  S  S15  1  0.55  0.58  0.98  1.0
  S  S16  1  0.56  0.59  0.26  1.0
  S  S17  1  0.67  0.91  0.63  1.0
  S  S18  1  0.76  0.85  0.2  1.0
  S  S19  1  0.82  0.29  0.37  1.0
  S  S20  1  0.83  0.16  0.24  1.0
  S  S21  1  0.84  0.41  0.31  1.0
  S  S22  1  0.85  0.41  0.02  1.0
  S  S23  1  0.91  0.02  0.17  1.0

La La La La La La La La Fe Fe S S S S S S S S S S S S S S