data_[Sr2Zr6]
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 [Imm2]
_cell_length_a [3.2883]
_cell_length_b [10.8260]
_cell_length_c [5.9868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [SrZr3]
_chemical_formula_sum '[Sr2 Zr6]'
_cell_volume [213.1264]
_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
[
  Sr  Sr0  2  0.0000  0.0000  0.0008  1
  Zr  Zr1  4  0.0000  0.2392  0.6676  1
  Zr  Zr2  2  0.0000  0.5000  0.9973  1
]