data_[Sr6Hf4Zr2As12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [6.9710]
_cell_length_b [12.0722]
_cell_length_c [7.4696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr3Hf2ZrAs6]
_chemical_formula_sum '[Sr6 Hf4 Zr2 As12]'
_cell_volume [597.5103]
_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
[
  Sr  Sr0  4  0.0000  0.1658  0.5000  1.0
  Sr  Sr1  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  0.2385  0.1680  0.2118  1.0
  As  As5  4  0.2345  0.5000  0.2113  1.0
]