data_[Mo4As8]
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
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [5.9369]
_cell_length_b [5.9369]
_cell_length_c [18.9740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [MoAs2]
_chemical_formula_sum '[Mo4 As8]'
_cell_volume [668.7664]
_cell_formula_units_Z [4]
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  4  0.1748  0.6748  0.4972  1
  As  As1  4  0.1418  0.3582  0.6000  1
  As  As2  2  0.0000  0.0000  0.4150  1
  As  As3  2  0.0000  0.5000  0.3905  1
]