data_[Ba1Sr2Ca1I8]
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 [7.5846]
_cell_length_b [9.9851]
_cell_length_c [7.8649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2813]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaSr2CaI8]
_chemical_formula_sum '[Ba1 Sr2 Ca1 I8]'
_cell_volume [595.6192]
_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  2  0.5000  0.2418  0.5000  1.0
  Ca  Ca2  1  0.0000  0.0000  0.0000  1.0
  I  I3  4  0.2307  0.2286  0.1649  1.0
  I  I4  2  0.2624  0.0000  0.6760  1.0
  I  I5  2  0.2749  0.5000  0.6507  1.0
]