data_[Ca6Sb3As3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sb  2.0500  1.4500  0.8300
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.9305]
_cell_length_b [3.9305]
_cell_length_c [28.5935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca2SbAs]
_chemical_formula_sum '[Ca6 Sb3 As3]'
_cell_volume [382.5542]
_cell_formula_units_Z [3]
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  0.7613  1
  Ca  Ca1  3  0.0000  0.0000  0.9806  1
  Sb  Sb2  3  0.0000  0.0000  0.5157  1
  As  As3  3  0.0000  0.0000  0.2425  1
]