data_[Ba2Ca2Si4]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.0314]
_cell_length_b [6.3423]
_cell_length_c [8.8258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [BaCaSi2]
_chemical_formula_sum '[Ba2 Ca2 Si4]'
_cell_volume [225.6600]
_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  0.1291  0.6792  1.0
  Ca  Ca1  2  0.5000  0.3729  0.3124  1.0
  Si  Si2  2  0.0000  0.3861  0.0326  1.0
  Si  Si3  2  0.5000  0.1762  0.9758  1.0
]