data_[Mo6As9]
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 [P6mm]
_cell_length_a [8.1613]
_cell_length_b [8.1613]
_cell_length_c [18.6087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Mo2As3]
_chemical_formula_sum '[Mo6 As9]'
_cell_volume [1073.4130]
_cell_formula_units_Z [3]
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  3  0.0000  0.5000  0.4912  1
  Mo  Mo1  2  0.3333  0.6667  0.5628  1
  Mo  Mo2  1  0.0000  0.0000  0.4596  1
  As  As3  6  0.1859  0.3718  0.4288  1
  As  As4  3  0.0000  0.5000  0.6228  1
]