data_[Al2Mo2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Mo  2.1600  1.4500  0.7750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.1568]
_cell_length_b [3.1568]
_cell_length_c [12.1053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [AlMoSe]
_chemical_formula_sum '[Al2 Mo2 Se2]'
_cell_volume [104.4741]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.1598  1
  Mo  Mo1  1  0.3333  0.6667  0.0000  1
  Mo  Mo2  1  0.3333  0.6667  0.5000  1
  Se  Se3  2  0.6667  0.3333  0.3517  1
]