data_[Ba10Zr2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [6.7362]
_cell_length_b [4.1222]
_cell_length_c [22.0758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ba5Zr]
_chemical_formula_sum '[Ba10 Zr2]'
_cell_volume [612.9968]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.3388  1
  Ba  Ba1  2  0.0000  0.0000  0.6623  1
  Ba  Ba2  2  0.0000  0.0000  0.9885  1
  Ba  Ba3  2  0.5000  0.0000  0.2433  1
  Ba  Ba4  2  0.5000  0.0000  0.5409  1
  Zr  Zr5  2  0.5000  0.0000  0.8929  1
]