data_La7Se6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.3
_cell_length_b   12.3
_cell_length_c   12.3
_cell_angle_alpha   31.01
_cell_angle_beta   31.01
_cell_angle_gamma   31.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La7Se6
_chemical_formula_sum   'La7 Se6'
_cell_volume   438.13
_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  0.13  0.23  1.0
  La  La1  1  0.62  0.94  0.23  1.0
  La  La2  1  0.38  0.94  0.23  1.0
  La  La3  1  0.0  0.87  0.87  1.0
  La  La4  1  0.62  0.06  0.87  1.0
  La  La5  1  0.38  0.06  0.87  1.0
  La  La6  1  0.0  0.0  0.0  1.0
  Se  Se7  1  0.0  0.0  0.04  1.0
  Se  Se8  1  0.0  0.0  0.06  1.0
  Se  Se9  1  0.0  0.0  0.44  1.0
  Se  Se10  1  0.0  0.0  0.66  1.0
  Se  Se11  1  0.0  0.0  0.27  1.0
  Se  Se12  1  0.0  0.0  0.84  1.0

data_La7Se6
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   12.3
_cell_angle_alpha   74.5
_cell_angle_beta   74.5
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La7Se6
_chemical_formula_sum   'La7 Se6'
_cell_volume   438.13
_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
  La  La1  1  0.06  0.77  0.78  1.0
  La  La2  1  0.06  0.77  0.54  1.0
  La  La3  1  0.13  0.13  0.75  1.0
  La  La4  1  0.87  0.77  0.35  1.0
  La  La5  1  0.94  0.13  0.56  1.0
  La  La6  1  0.94  0.13  0.32  1.0
  Se  Se7  1  0.0  0.16  0.84  1.0
  Se  Se8  1  0.0  0.34  0.66  1.0
  Se  Se9  1  0.0  0.56  0.44  1.0
  Se  Se10  1  0.0  0.73  0.27  1.0
  Se  Se11  1  0.0  0.94  0.06  1.0
  Se  Se12  1  0.0  0.96  0.04  1.0

La La La La La La La Se Se Se Se Se Se
La La La La La La La Se Se Se Se Se Se 0 11 o o o 0 5 o o - 0 9 o o o 1 2 o o o 1 3 + o - 1 12 + + - 1 4 o + - 2 9 o + o 2 4 o + - 3 12 o + o 3 10 o + o 4 10 + o o 4 5 o o o 5 11 o o + 6 7 o o o 7 8 o o o 