data_[Ca2Sc1In1Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.2708]
_cell_length_b [8.6254]
_cell_length_c [6.5115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7872]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2ScInCl8]
_chemical_formula_sum '[Ca2 Sc1 In1 Cl8]'
_cell_volume [352.1600]
_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
[
  Ca  Ca0  2  0.5000  0.2486  0.5000  1.0
  Sc  Sc1  1  0.0000  0.0000  0.0000  1.0
  In  In2  1  0.0000  0.5000  0.0000  1.0
  Cl  Cl3  4  0.2216  0.2035  0.1684  1.0
  Cl  Cl4  2  0.2614  0.0000  0.6898  1.0
  Cl  Cl5  2  0.2785  0.5000  0.6317  1.0
]