data_[Ba2Ca4Si4]
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 [P2_1/m]
_cell_length_a [5.3784]
_cell_length_b [4.5494]
_cell_length_c [12.4617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6642]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba(CaSi)2]
_chemical_formula_sum '[Ba2 Ca4 Si4]'
_cell_volume [302.8625]
_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  0.3210  0.7500  0.7555  1.0
  Ca  Ca1  2  0.1531  0.7500  0.1147  1.0
  Ca  Ca2  2  0.2515  0.2500  0.5063  1.0
  Si  Si3  2  0.2117  0.7500  0.3552  1.0
  Si  Si4  2  0.3787  0.2500  0.9860  1.0
]