data_[Ca3Ta3As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ta  1.5000  1.4500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.7972]
_cell_length_b [3.7972]
_cell_length_c [20.5557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaTaAs2]
_chemical_formula_sum '[Ca3 Ta3 As6]'
_cell_volume [256.6844]
_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  0.5000  1.0
  Ta  Ta1  3  0.0000  0.0000  0.0000  1.0
  As  As2  6  0.0000  0.0000  0.2598  1.0
]