data_[Sr2Ca2In12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.2423]
_cell_length_b [7.2710]
_cell_length_c [11.8185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [SrCaIn6]
_chemical_formula_sum '[Sr2 Ca2 In12]'
_cell_volume [450.4856]
_cell_formula_units_Z [2]
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
[
  Sr  Sr0  2  0.5000  0.0000  0.6003  1.0
  Ca  Ca1  2  0.0000  0.0000  0.9010  1.0
  In  In2  4  0.0000  0.2199  0.1638  1.0
  In  In3  4  0.5000  0.2262  0.3388  1.0
  In  In4  2  0.0000  0.0000  0.4150  1.0
  In  In5  2  0.5000  0.0000  0.0789  1.0
]