data_[Ba1Ca1Zn2Si2]
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
  Zn  1.6500  1.3500  0.8800
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3127]
_cell_length_b [4.3127]
_cell_length_c [9.0046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [BaCa(ZnSi)2]
_chemical_formula_sum '[Ba1 Ca1 Zn2 Si2]'
_cell_volume [145.0379]
_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  0.0000  1.0
  Ca  Ca1  1  0.0000  0.0000  0.5000  1.0
  Zn  Zn2  2  0.3333  0.6667  0.2815  1.0
  Si  Si3  2  0.3333  0.6667  0.7261  1.0
]