data_LaFeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   3.7
_cell_length_c   6.34
_cell_angle_alpha   90.0
_cell_angle_beta   92.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFeSe2
_chemical_formula_sum   'La1 Fe1 Se2'
_cell_volume   88.28
_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  0.74  0.0  0.17  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.88  0.85  0.85  1.0
  Se  Se3  1  0.61  0.85  0.48  1.0

data_LaFeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.77
_cell_length_c   6.34
_cell_angle_alpha   92.58
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFeSe2
_chemical_formula_sum   'La1 Fe1 Se2'
_cell_volume   88.28
_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  0.26  0.83  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.15  0.12  0.15  1.0
  Se  Se3  1  0.15  0.39  0.52  1.0

La Fe Se Se