data_[Ca6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.9162]
_cell_length_b [7.9162]
_cell_length_c [5.9208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [CaAs]
_chemical_formula_sum '[Ca6 As6]'
_cell_volume [321.3232]
_cell_formula_units_Z [6]
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  3  0.0000  0.3169  0.0000  1.0
  Ca  Ca1  3  0.0000  0.6508  0.5000  1.0
  As  As2  4  0.3333  0.6667  0.7811  1.0
  As  As3  2  0.0000  0.0000  0.2859  1.0
]