data_[K4Zr2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Zr  1.3300  1.5500  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.9401]
_cell_length_b [19.8937]
_cell_length_c [12.6826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [K2ZrSe3]
_chemical_formula_sum '[K4 Zr2 Se6]'
_cell_volume [984.0238]
_cell_formula_units_Z [2]
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
[
  K  K0  2  0.5383  0.3770  0.4970  1
  K  K1  2  0.8246  0.3816  0.0101  1
  Zr  Zr2  1  0.2148  0.5000  0.7723  1
  Zr  Zr3  1  0.9455  0.5000  0.2816  1
  Se  Se4  2  0.4262  0.4076  0.2393  1
  Se  Se5  2  0.7021  0.4060  0.7432  1
  Se  Se6  1  0.0347  0.5000  0.4802  1
  Se  Se7  1  0.3065  0.5000  0.9706  1
]