data_[Ca6Ga2As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.7067]
_cell_length_b [8.7067]
_cell_length_c [6.0685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ca3GaAs3]
_chemical_formula_sum '[Ca6 Ga2 As6]'
_cell_volume [398.4034]
_cell_formula_units_Z [2]
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  6  0.0578  0.6995  0.2500  1.0
  Ga  Ga1  2  0.3333  0.6667  0.7500  1.0
  As  As2  6  0.0674  0.6914  0.7500  1.0
]