data_Al2CrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   7.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CrSe
_chemical_formula_sum   'Al2 Cr1 Se1'
_cell_volume   64.89
_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  0.13  1.0
  Al  Al1  1  0.47  0.47  0.14  1.0
  Cr  Cr2  1  0.0  0.0  0.81  1.0
  Se  Se3  1  0.47  0.47  0.12  1.0

data_Al2CrSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   7.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2CrSe
_chemical_formula_sum   'Al4 Cr2 Se2'
_cell_volume   129.78
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.13  1.0
  Al  Al1  2  0.47  0.0  0.14  1.0
  Cr  Cr2  2  0.0  0.0  0.81  1.0
  Se  Se3  2  0.47  0.0  0.12  1.0

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