data_[K2Mg2Zr2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.2842]
_cell_length_b [4.0467]
_cell_length_c [10.7969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4034]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KMgZrSe3]
_chemical_formula_sum '[K2 Mg2 Zr2 Se6]'
_cell_volume [334.6303]
_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  0.4634  0.7500  0.7126  1
  Mg  Mg1  2  0.0218  0.2500  0.6157  1
  Zr  Zr2  2  0.0299  0.7500  0.8795  1
  Se  Se3  2  0.1806  0.2500  0.4413  1
  Se  Se4  2  0.2032  0.7500  0.1443  1
  Se  Se5  2  0.2481  0.2500  0.8503  1
]