data_[Sc1Mn1C1I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Mn  1.5500  1.4000  0.6483
  C  2.5500  0.7000  0.3000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.4263]
_cell_length_b [5.4263]
_cell_length_c [3.8496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ScMnCI2]
_chemical_formula_sum '[Sc1 Mn1 C1 I2]'
_cell_volume [113.3525]
_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
[
  Sc  Sc0  1  0.5000  0.5000  0.5000  1
  Mn  Mn1  1  0.0000  0.0000  0.5000  1
  C  C2  1  0.0000  0.0000  0.0000  1
  I  I3  2  0.0000  0.5000  0.0000  1
]