data_[Ca2Cu2Si6]
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/m]
_cell_length_a [4.0313]
_cell_length_b [4.0691]
_cell_length_c [10.9744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4496]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaCuSi3]
_chemical_formula_sum '[Ca2 Cu2 Si6]'
_cell_volume [177.0356]
_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  0.3289  0.5000  0.6646  1.0
  Cu  Cu1  2  0.0858  0.0000  0.2226  1.0
  Si  Si2  2  0.1221  0.5000  0.1063  1.0
  Si  Si3  2  0.2206  0.0000  0.4404  1.0
  Si  Si4  2  0.4618  0.0000  0.8913  1.0
]