data_[Ba1Sr1Ca2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.5293]
_cell_length_b [9.7679]
_cell_length_c [7.8042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2932]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaSrCa2I8]
_chemical_formula_sum '[Ba1 Sr1 Ca2 I8]'
_cell_volume [573.9486]
_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
[
  Ba  Ba0  1  0.0000  0.5000  0.0000  1.0
  Sr  Sr1  1  0.0000  0.0000  0.0000  1.0
  Ca  Ca2  2  0.5000  0.2464  0.5000  1.0
  I  I3  4  0.2504  0.2385  0.1715  1.0
  I  I4  2  0.2744  0.0000  0.6584  1.0
  I  I5  2  0.2801  0.5000  0.6464  1.0
]