data_[Ba4Ca4Zr4]
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 [Cm]
_cell_length_a [12.4581]
_cell_length_b [4.8099]
_cell_length_c [8.9057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4526]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaCaZr]
_chemical_formula_sum '[Ba4 Ca4 Zr4]'
_cell_volume [511.7961]
_cell_formula_units_Z [4]
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  0.1026  0.0000  0.0525  1
  Ba  Ba1  2  0.4349  0.0000  0.3171  1
  Ca  Ca2  2  0.1908  0.0000  0.5647  1
  Ca  Ca3  2  0.2857  0.5000  0.8810  1
  Zr  Zr4  2  0.4281  0.5000  0.6201  1
  Zr  Zr5  2  0.4726  0.0000  0.7544  1
]