data_[K2Mg4Zr2]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.3286]
_cell_length_b [3.0142]
_cell_length_c [6.1461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KMg2Zr]
_chemical_formula_sum '[K2 Mg4 Zr2]'
_cell_volume [221.9000]
_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  0.2666  0.0000  0.8078  1
  Mg  Mg1  2  0.0246  0.0000  0.9680  1
  Mg  Mg2  2  0.2334  0.5000  0.3014  1
  Zr  Zr3  2  0.4754  0.0000  0.4229  1
]