data_[Cs4Zr4Ga4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Zr  1.3300  1.5500  0.8600
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9026]
_cell_length_b [16.6333]
_cell_length_c [11.5391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsZrGaSe3]
_chemical_formula_sum '[Cs4 Zr4 Ga4 Se12]'
_cell_volume [749.0329]
_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  0.2153  0.2500  1
  Zr  Zr1  4  0.0000  0.5000  0.0000  1
  Ga  Ga2  4  0.0000  0.0990  0.7500  1
  Se  Se3  8  0.0000  0.1116  0.5100  1
  Se  Se4  4  0.0000  0.4924  0.7500  1
]