data_LaIrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   142.39
_cell_angle_beta   132.95
_cell_angle_gamma   61.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaIrSe2
_chemical_formula_sum   'La1 Ir1 Se2'
_cell_volume   87.49
_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  0.0  0.0  0.56  1.0
  Ir  Ir0  1  0.0  0.33  0.45  1.0
  Se  Se2  1  0.0  0.33  0.93  1.0
  Se  Se3  1  0.0  0.0  0.07  1.0

data_LaIrSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   4.65
_cell_length_c   5.83
_cell_angle_alpha   113.53
_cell_angle_beta   108.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaIrSe2
_chemical_formula_sum   'La1 Ir1 Se2'
_cell_volume   87.49
_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  0.56  0.56  1.0
  Ir  Ir1  1  0.67  0.13  0.13  1.0
  Se  Se2  1  0.0  0.07  0.07  1.0
  Se  Se3  1  0.67  0.6  0.6  1.0

La Ir Se Se