data_[Mo3As4I1]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.5781]
_cell_length_b [6.6203]
_cell_length_c [20.0168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [94.0491]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mo3As4I]
_chemical_formula_sum '[Mo3 As4 I1]'
_cell_volume [605.1613]
_cell_formula_units_Z [1]
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  1  0.1300  0.5416  0.5093  1
  Mo  Mo1  1  0.6183  0.3911  0.4540  1
  Mo  Mo2  1  0.7766  0.3048  0.5632  1
  As  As3  1  0.2475  0.1551  0.5253  1
  As  As4  1  0.6405  0.7560  0.5169  1
  As  As5  1  0.8423  0.0388  0.4448  1
  As  As6  1  0.9044  0.6539  0.6186  1
  I  I7  1  0.1194  0.5282  0.3680  1
]