data_[Ca2Cu2Si4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.1946]
_cell_length_b [3.8692]
_cell_length_c [8.9515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5176]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaCuSi2]
_chemical_formula_sum '[Ca2 Cu2 Si4]'
_cell_volume [142.3526]
_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
[
  Ca  Ca0  2  0.0891  0.2500  0.2076  1.0
  Si  Si1  2  0.1999  0.7500  0.4911  1.0
  Cu  Cu2  2  0.3693  0.2500  0.6555  1.0
  Si  Si3  2  0.4637  0.2500  0.9237  1.0
]