data_[Na3Ca1In8]
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 [P3m1]
_cell_length_a [6.2902]
_cell_length_b [6.2902]
_cell_length_c [9.9729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Na3CaIn8]
_chemical_formula_sum '[Na3 Ca1 In8]'
_cell_volume [341.7285]
_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
[
  Na  Na0  1  0.0000  0.0000  0.0594  1.0
  Na  Na1  1  0.6667  0.3333  0.5724  1.0
  Na  Na2  1  0.6667  0.3333  0.9338  1.0
  Ca  Ca3  1  0.0000  0.0000  0.4337  1.0
  In  In4  3  0.1607  0.3215  0.7493  1.0
  In  In5  3  0.5048  0.0096  0.2513  1.0
  In  In6  1  0.3333  0.6667  0.5024  1.0
  In  In7  1  0.3333  0.6667  0.9962  1.0
]