data_[Ca1Hf1Ge1As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hf  1.3000  1.5500  0.8500
  Ge  2.0100  1.2500  0.7700
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0432]
_cell_length_b [5.0432]
_cell_length_c [5.0792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaHfGeAs2]
_chemical_formula_sum '[Ca1 Hf1 Ge1 As2]'
_cell_volume [129.1817]
_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  1  0.0000  0.0000  0.5000  1
  Hf  Hf1  1  0.5000  0.5000  0.5000  1
  Ge  Ge2  1  0.0000  0.0000  0.0000  1
  As  As3  2  0.0000  0.5000  0.0000  1
]