data_[Sc1Mn1Cl6]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1637]
_cell_length_b [6.2232]
_cell_length_c [6.5968]
_cell_angle_alpha [61.9960]
_cell_angle_beta [89.7184]
_cell_angle_gamma [62.7381]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ScMnCl6]
_chemical_formula_sum '[Sc1 Mn1 Cl6]'
_cell_volume [191.3449]
_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  0.0000  0.5000  1.0
  Mn  Mn1  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl2  2  0.0951  0.1412  0.2365  1.0
  Cl  Cl3  2  0.2334  0.1547  0.7572  1.0
  Cl  Cl4  2  0.4014  0.4861  0.2574  1.0
]