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 [Pm]
_cell_length_a [6.7844]
_cell_length_b [4.2460]
_cell_length_c [20.4711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Mo3As4I]
_chemical_formula_sum '[Mo3 As4 I1]'
_cell_volume [589.7056]
_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  0.0108  0.0000  0.5105  1
  Mo  Mo1  1  0.8167  0.5000  0.4525  1
  Mo  Mo2  1  0.8714  0.5000  0.5715  1
  As  As3  1  0.1909  0.5000  0.4915  1
  As  As4  1  0.5671  0.0000  0.4110  1
  As  As5  1  0.6368  0.0000  0.5312  1
  As  As6  1  0.9231  0.0000  0.3823  1
  I  I7  1  0.0496  0.0000  0.6495  1
]