data_[Ca6Tb4Hf2As12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  Hf  1.3000  1.5500  0.8500
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1232]
_cell_length_b [12.3996]
_cell_length_c [7.2304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Tb2HfAs6]
_chemical_formula_sum '[Ca6 Tb4 Hf2 As12]'
_cell_volume [601.6219]
_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  4  0.0000  0.1713  0.5000  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Tb  Tb2  4  0.0000  0.3339  0.0000  1.0
  Hf  Hf3  2  0.0000  0.0000  0.0000  1.0
  As  As4  8  0.2357  0.1587  0.2305  1.0
  As  As5  4  0.2385  0.0000  0.7670  1.0
]