data_[Ca5In1Ga4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7629]
_cell_length_b [3.7629]
_cell_length_c [18.1146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ca5InGa4]
_chemical_formula_sum '[Ca5 In1 Ga4]'
_cell_volume [256.4856]
_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
[
  Ca  Ca0  2  0.5000  0.5000  0.1090  1.0
  Ca  Ca1  2  0.5000  0.5000  0.3046  1.0
  Ca  Ca2  1  0.5000  0.5000  0.5000  1.0
  In  In3  1  0.0000  0.0000  0.0000  1.0
  Ga  Ga4  2  0.0000  0.0000  0.2072  1.0
  Ga  Ga5  2  0.0000  0.0000  0.4023  1.0
]