data_[Na4Ca4In12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6133]
_cell_length_b [30.8827]
_cell_length_c [5.0114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaCaIn3]
_chemical_formula_sum '[Na4 Ca4 In12]'
_cell_volume [559.2158]
_cell_formula_units_Z [4]
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
[
  Na  Na0  4  0.0000  0.2173  0.7500  1.0
  Ca  Ca1  4  0.0000  0.0738  0.2500  1.0
  In  In2  4  0.0000  0.3256  0.7500  1.0
  In  In3  4  0.0000  0.3772  0.2500  1.0
  In  In4  4  0.0000  0.4757  0.2500  1.0
]