data_[Sr8Zr4]
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 [C2/m]
_cell_length_a [13.1385]
_cell_length_b [3.8242]
_cell_length_c [10.2957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5815]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr2Zr]
_chemical_formula_sum '[Sr8 Zr4]'
_cell_volume [481.0364]
_cell_formula_units_Z [4]
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  4  0.0119  0.0000  0.6909  1
  Sr  Sr1  4  0.1641  0.5000  0.1077  1
  Zr  Zr2  4  0.2080  0.5000  0.5725  1
]