data_[Mo2As2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.0718]
_cell_length_b [3.4630]
_cell_length_c [19.2678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MoAsSe4]
_chemical_formula_sum '[Mo2 As2 Se8]'
_cell_volume [805.4850]
_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
[
  Mo  Mo0  2  0.3373  0.2500  0.5116  1
  As  As1  2  0.1566  0.7500  0.4723  1
  Se  Se2  2  0.1435  0.2500  0.5732  1
  Se  Se3  2  0.2421  0.2500  0.3893  1
  Se  Se4  2  0.3569  0.7500  0.6097  1
  Se  Se5  2  0.4562  0.7500  0.4372  1
]