data_[Rb12Ta4As12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Ta  1.5000  1.4500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3765]
_cell_length_b [14.1985]
_cell_length_c [8.5156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3TaAs3]
_chemical_formula_sum '[Rb12 Ta4 As12]'
_cell_volume [1099.4812]
_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
[
  Rb  Rb0  4  0.0000  0.1772  0.5000  1
  Rb  Rb1  4  0.0000  0.2627  0.0000  1
  Rb  Rb2  4  0.1151  0.5000  0.3546  1
  Ta  Ta3  4  0.1611  0.0000  0.1462  1
  As  As4  8  0.2109  0.3595  0.7272  1
  As  As5  4  0.1053  0.0000  0.8387  1
]