data_[Ca4In6Si4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8136]
_cell_length_b [4.4320]
_cell_length_c [7.2117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2In3Si2]
_chemical_formula_sum '[Ca4 In6 Si4]'
_cell_volume [339.4511]
_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  4  0.1237  0.5000  0.3381  1.0
  In  In1  4  0.1889  0.5000  0.8487  1.0
  In  In2  2  0.0000  0.0000  0.0000  1.0
  Si  Si3  4  0.0906  0.0000  0.6196  1.0
]