data_[Ca2Th2Ga2]
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
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.5181]
_cell_length_b [3.5181]
_cell_length_c [14.0445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CaThGa]
_chemical_formula_sum '[Ca2 Th2 Ga2]'
_cell_volume [173.8304]
_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  0.0262  1
  Th  Th1  2  0.0000  0.0000  0.3068  1
  Ga  Ga2  2  0.0000  0.0000  0.6670  1
]