data_[Ca1As4Ru6]
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
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [7.2263]
_cell_length_b [7.2263]
_cell_length_c [3.8319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ca(As2Ru3)2]
_chemical_formula_sum '[Ca1 As4 Ru6]'
_cell_volume [173.2936]
_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
[
  Ca  Ca0  1  0.0000  0.0000  0.0000  1.0
  As  As1  3  0.1890  0.3780  0.5000  1.0
  As  As2  1  0.6667  0.3333  0.0000  1.0
  Ru  Ru3  3  0.0738  0.5369  0.0000  1.0
  Ru  Ru4  3  0.4041  0.2021  0.5000  1.0
]