data_[Cs4Ca4Bi4Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ca  1.0000  1.8000  1.1400
  Bi  2.0200  1.6000  1.0350
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.9035]
_cell_length_b [17.4036]
_cell_length_c [12.0035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsCaBiTe3]
_chemical_formula_sum '[Cs4 Ca4 Bi4 Te12]'
_cell_volume [1024.3545]
_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
[
  Cs  Cs0  4  0.0000  0.2509  0.2500  1
  Ca  Ca1  4  0.0000  0.4742  0.7500  1
  Bi  Bi2  4  0.0000  0.0000  0.0000  1
  Te  Te3  8  0.0000  0.3793  0.5390  1
  Te  Te4  4  0.0000  0.0740  0.7500  1
]