data_[Ca4Cu2Si2]
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 [5.7622]
_cell_length_b [4.2790]
_cell_length_c [8.3200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5145]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca2CuSi]
_chemical_formula_sum '[Ca4 Cu2 Si2]'
_cell_volume [194.5228]
_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  0.2139  0.7500  0.4320  1
  Ca  Ca1  2  0.2849  0.2500  0.0747  1
  Si  Si2  2  0.1615  0.7500  0.7817  1
  Cu  Cu3  2  0.3178  0.2500  0.7277  1
]