data_[Mn4Cr4As16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Cr  1.6600  1.4000  0.9400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [8.3345]
_cell_length_b [8.3345]
_cell_length_c [6.1342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [MnCrAs4]
_chemical_formula_sum '[Mn4 Cr4 As16]'
_cell_volume [426.1052]
_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  0.0000  0.0000  0.7500  1
  Cr  Cr1  4  0.0000  0.0000  0.2487  1
  As  As2  8  0.0000  0.2156  0.5002  1
  As  As3  8  0.0000  0.2164  0.0005  1
]