data_Al2MoSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   143.92
_cell_angle_beta   126.71
_cell_angle_gamma   66.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2MoSe
_chemical_formula_sum   'Al2 Mo1 Se1'
_cell_volume   66.18
_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  0.34  0.34  1.0
  Al  Al1  1  0.0  0.0  0.22  1.0
  Mo  Mo2  1  0.0  0.34  0.1  1.0
  Se  Se3  1  0.0  0.0  0.47  1.0

data_Al2MoSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.68
_cell_length_c   5.22
_cell_angle_alpha   116.65
_cell_angle_beta   108.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2MoSe
_chemical_formula_sum   'Al2 Mo1 Se1'
_cell_volume   66.18
_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  0.66  1.0  1.0  1.0
  Al  Al1  1  0.78  0.78  0.78  1.0
  Mo  Mo2  1  0.9  0.24  0.24  1.0
  Se  Se3  1  0.53  0.53  0.53  1.0

Al Al Mo Se