data_[Ca6Ag6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ag  1.9300  1.6000  1.0867
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.5380]
_cell_length_b [4.5380]
_cell_length_c [24.4583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaAgAs]
_chemical_formula_sum '[Ca6 Ag6 As6]'
_cell_volume [436.1951]
_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  0.0000  0.7543  1
  Ca  Ca1  3  0.0000  0.0000  0.9103  1
  Ag  Ag2  3  0.0000  0.0000  0.1608  1
  Ag  Ag3  3  0.0000  0.0000  0.3433  1
  As  As4  3  0.0000  0.0000  0.0290  1
  As  As5  3  0.0000  0.0000  0.5151  1
]