data_[Ba24Zr8As24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [20.1251]
_cell_length_b [7.2851]
_cell_length_c [13.5245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba3ZrAs3]
_chemical_formula_sum '[Ba24 Zr8 As24]'
_cell_volume [1982.8699]
_cell_formula_units_Z [8]
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
[
  Ba  Ba0  16  0.1763  0.1692  0.6347  1
  Ba  Ba1  8  0.0000  0.1549  0.3404  1
  Zr  Zr2  8  0.0853  0.0000  0.0000  1
  As  As3  16  0.1585  0.2027  0.8806  1
  As  As4  8  0.0000  0.2180  0.0972  1
]