data_[Mn16As12]
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 [C2/m]
_cell_length_a [13.0323]
_cell_length_b [3.5384]
_cell_length_c [9.3940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn4As3]
_chemical_formula_sum '[Mn16 As12]'
_cell_volume [420.7484]
_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  4  0.0678  0.5000  0.7115  1.0
  Mn  Mn1  4  0.1573  0.5000  0.4494  1.0
  Mn  Mn2  4  0.2174  0.0000  0.1653  1.0
  Mn  Mn3  2  0.0000  0.0000  0.0000  1.0
  Mn  Mn4  2  0.0000  0.0000  0.5000  1.0
  As  As5  4  0.0622  0.0000  0.2731  1.0
  As  As6  4  0.1374  0.5000  0.9787  1.0
  As  As7  4  0.1861  0.0000  0.6529  1.0
]