data_[Sr2Ca2Si2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.2459]
_cell_length_b [5.2459]
_cell_length_c [7.3714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [SrCaSi]
_chemical_formula_sum '[Sr2 Ca2 Si2]'
_cell_volume [175.6797]
_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
[
  Sr  Sr0  1  0.0000  0.0000  0.2472  1
  Sr  Sr1  1  0.3333  0.6667  0.9790  1
  Ca  Ca2  1  0.0000  0.0000  0.7417  1
  Ca  Ca3  1  0.6667  0.3333  0.5254  1
  Si  Si4  1  0.3333  0.6667  0.4952  1
  Si  Si5  1  0.6667  0.3333  0.9650  1
]