data_[Ti8Mn16As12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  As  2.1800  1.1500  0.6600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4111]
_cell_length_b [5.3848]
_cell_length_c [11.9104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7068]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti2Mn4(AsN)3]
_chemical_formula_sum '[Ti8 Mn16 As12 N12]'
_cell_volume [581.0360]
_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
[
  Ti  Ti0  8  0.0590  0.4113  0.4119  1
  Mn  Mn1  8  0.1141  0.0752  0.5949  1
  Mn  Mn2  8  0.2154  0.0906  0.9047  1
  As  As3  8  0.1731  0.4126  0.7491  1
  As  As4  4  0.0000  0.0689  0.2500  1
  N  N5  8  0.0809  0.2558  0.0000  1
  N  N6  4  0.2500  0.2500  0.5000  1
]