data_[Mn12As16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [9.4509]
_cell_length_b [9.4509]
_cell_length_c [18.7232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Mn3As4]
_chemical_formula_sum '[Mn12 As16]'
_cell_volume [1672.3271]
_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
[
  Mn  Mn0  8  0.0574  0.2143  0.4793  1
  Mn  Mn1  4  0.1695  0.6695  0.5063  1
  As  As2  8  0.0946  0.8335  0.5938  1
  As  As3  4  0.2468  0.7468  0.3949  1
  As  As4  2  0.0000  0.0000  0.4091  1
  As  As5  2  0.0000  0.5000  0.4961  1
]