data_[Ba4Ca2Zr2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.9684]
_cell_length_b [6.4987]
_cell_length_c [13.1985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ba2CaZr]
_chemical_formula_sum '[Ba4 Ca2 Zr2]'
_cell_volume [340.3769]
_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  0.9697  1
  Ba  Ba1  2  0.0000  0.5000  0.7562  1
  Ca  Ca2  2  0.0000  0.0000  0.5339  1
  Zr  Zr3  2  0.0000  0.5000  0.2402  1
]