data_[Sr6Zr6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.5818]
_cell_length_b [13.1081]
_cell_length_c [5.4728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [SrZr]
_chemical_formula_sum '[Sr6 Zr6]'
_cell_volume [400.4285]
_cell_formula_units_Z [6]
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
[
  Sr  Sr0  2  0.0000  0.2295  0.0613  1
  Sr  Sr1  2  0.5000  0.2183  0.6041  1
  Sr  Sr2  2  0.5000  0.4115  0.1032  1
  Zr  Zr3  2  0.0000  0.0422  0.4994  1
  Zr  Zr4  2  0.0000  0.4474  0.5817  1
  Zr  Zr5  2  0.5000  0.0459  0.1503  1
]