data_[Ca6Hf4Ti2As12]
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
  Ti  1.5400  1.4000  0.8517
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7559]
_cell_length_b [11.7046]
_cell_length_c [7.1537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Hf2TiAs6]
_chemical_formula_sum '[Ca6 Hf4 Ti2 As12]'
_cell_volume [537.0643]
_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  0.1688  0.5000  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Hf  Hf2  4  0.0000  0.3338  0.0000  1.0
  Ti  Ti3  2  0.0000  0.0000  0.0000  1.0
  As  As4  8  0.2364  0.8369  0.2202  1.0
  As  As5  4  0.2479  0.5000  0.2215  1.0
]