data_[Ba2Zr1In1]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.0220]
_cell_length_b [4.0220]
_cell_length_c [9.8009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ba2ZrIn]
_chemical_formula_sum '[Ba2 Zr1 In1]'
_cell_volume [158.5433]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.9357  1
  Ba  Ba1  1  0.5000  0.5000  0.3217  1
  Zr  Zr2  1  0.5000  0.5000  0.6762  1
  In  In3  1  0.0000  0.0000  0.5665  1
]