data_[Mo12As16]
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 [Cmm2]
_cell_length_a [4.4207]
_cell_length_b [13.4738]
_cell_length_c [21.7346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [Mo3As4]
_chemical_formula_sum '[Mo12 As16]'
_cell_volume [1294.6016]
_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  0.0000  0.0955  0.4729  1
  Mo  Mo1  4  0.0000  0.1804  0.5942  1
  Mo  Mo2  4  0.0000  0.3148  0.4050  1
  As  As3  4  0.0000  0.1451  0.3500  1
  As  As4  4  0.0000  0.3208  0.5186  1
  As  As5  4  0.0000  0.3463  0.6599  1
  As  As6  2  0.0000  0.0000  0.5809  1
  As  As7  2  0.0000  0.5000  0.4182  1
]