data_[K2Zr4Mo2]
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
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.6643]
_cell_length_b [3.2410]
_cell_length_c [7.7624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KZr2Mo]
_chemical_formula_sum '[K2 Zr4 Mo2]'
_cell_volume [242.8751]
_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  0.4956  0.0000  0.4843  1
  Zr  Zr1  2  0.0035  0.0000  0.0336  1
  Zr  Zr2  2  0.2596  0.0000  0.8537  1
  Mo  Mo3  2  0.2414  0.5000  0.1285  1
]