data_[Cr5As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [8.1427]
_cell_length_b [8.1427]
_cell_length_c [17.9344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Cr5As8]
_chemical_formula_sum '[Cr5 As8]'
_cell_volume [1029.8097]
_cell_formula_units_Z [1]
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
[
  Cr  Cr0  3  0.0000  0.5000  0.5530  1
  Cr  Cr1  2  0.3333  0.6667  0.4762  1
  As  As2  6  0.1774  0.3549  0.4452  1
  As  As3  2  0.3333  0.6667  0.6088  1
]