data_[Rb12Zr4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Zr  1.3300  1.5500  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3411]
_cell_length_b [14.2598]
_cell_length_c [8.4279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8727]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3ZrSe3]
_chemical_formula_sum '[Rb12 Zr4 Se12]'
_cell_volume [1089.8658]
_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  0.1725  0.5000  1.0
  Rb  Rb1  4  0.0000  0.2659  0.0000  1.0
  Rb  Rb2  4  0.1101  0.5000  0.3580  1.0
  Zr  Zr3  4  0.1588  0.0000  0.1381  1.0
  Se  Se4  8  0.2064  0.3524  0.7262  1.0
  Se  Se5  4  0.1097  0.0000  0.8148  1.0
]