data_[Ca6Hf4Zr2As12]
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
  Zr  1.3300  1.5500  0.8600
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8368]
_cell_length_b [11.8364]
_cell_length_c [7.1958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4153]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Hf2ZrAs6]
_chemical_formula_sum '[Ca6 Hf4 Zr2 As12]'
_cell_volume [552.4924]
_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  0.1657  0.5000  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Hf  Hf2  4  0.0000  0.3332  0.0000  1.0
  Zr  Zr3  2  0.0000  0.0000  0.0000  1.0
  As  As4  8  0.2431  0.1679  0.2254  1.0
  As  As5  4  0.2390  0.5000  0.2250  1.0
]