data_[Ba2Ca2Zr4]
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 [3.4255]
_cell_length_b [6.2549]
_cell_length_c [12.3247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [BaCaZr2]
_chemical_formula_sum '[Ba2 Ca2 Zr4]'
_cell_volume [264.0677]
_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  0.4834  1
  Ca  Ca1  2  0.0000  0.5000  0.2719  1
  Zr  Zr2  2  0.0000  0.0000  0.0278  1
  Zr  Zr3  2  0.0000  0.5000  0.7168  1
]