data_[Ca2Th2In2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Th  1.3000  1.8000  1.0800
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.5542]
_cell_length_b [3.5542]
_cell_length_c [14.8422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CaThIn]
_chemical_formula_sum '[Ca2 Th2 In2]'
_cell_volume [187.4948]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.9675  1
  Th  Th1  2  0.0000  0.0000  0.2670  1
  In  In2  2  0.0000  0.0000  0.6155  1
]