data_AlCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   3.88
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   94.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuSe2
_chemical_formula_sum   'Al1 Cu1 Se2'
_cell_volume   95.19
_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
  Al  Al0  1  0.26  0.0  0.36  1.0
  Cu  Cu1  1  0.2  0.94  0.37  1.0
  Se  Se2  1  0.2  0.0  0.82  1.0
  Se  Se3  1  0.26  0.94  0.91  1.0

data_AlCuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   3.89
_cell_length_c   6.32
_cell_angle_alpha   94.91
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuSe2
_chemical_formula_sum   'Al1 Cu1 Se2'
_cell_volume   95.19
_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
  Al  Al0  1  0.0  0.74  0.64  1.0
  Cu  Cu1  1  0.06  0.8  0.63  1.0
  Se  Se2  1  0.0  0.8  0.18  1.0
  Se  Se3  1  0.06  0.74  0.09  1.0

Al Cu Se Se
Al Cu Se Se 0 1 o - o 2 3 o - o 