data_AlCrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   3.86
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCrSe2
_chemical_formula_sum   'Al1 Cr1 Se2'
_cell_volume   77.29
_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  0.0  0.05  1.0
  Cr  Cr1  1  0.86  0.93  0.68  1.0
  Se  Se2  1  0.0  0.0  0.71  1.0
  Se  Se3  1  0.86  0.93  1.0  1.0

data_AlCrSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.86
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCrSe2
_chemical_formula_sum   'Al1 Cr1 Se2'
_cell_volume   77.29
_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  0.0  0.05  1.0
  Cr  Cr1  1  0.86  0.93  0.68  1.0
  Se  Se2  1  0.0  0.0  0.71  1.0
  Se  Se3  1  0.86  0.93  1.0  1.0

Al Cr Se Se
Al Cr Se Se 0 3 - - - 1 2 + + o 