data_[Ba1Zr2Sc1]
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
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.4968]
_cell_length_b [4.2234]
_cell_length_c [8.1534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [BaZr2Sc]
_chemical_formula_sum '[Ba1 Zr2 Sc1]'
_cell_volume [120.4142]
_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  0.4891  1
  Zr  Zr1  1  0.0000  0.0000  0.0102  1
  Zr  Zr2  1  0.5000  0.5000  0.1848  1
  Sc  Sc3  1  0.5000  0.5000  0.8158  1
]