data_[Ca4Ta8As8]
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 [Cmm2]
_cell_length_a [5.3209]
_cell_length_b [14.1773]
_cell_length_c [17.9584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [Ca(TaAs)2]
_chemical_formula_sum '[Ca4 Ta8 As8]'
_cell_volume [1354.7096]
_cell_formula_units_Z [4]
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  4  0.0000  0.3284  0.5820  1
  Ta  Ta1  4  0.0000  0.1770  0.4391  1
  Ta  Ta2  4  0.2471  0.0000  0.4842  1
  As  As3  4  0.0000  0.1173  0.5774  1
  As  As4  4  0.0000  0.3592  0.4173  1
]