data_[Ca16In2Cu4]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3260]
_cell_length_b [13.7431]
_cell_length_c [5.7256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8InCu2]
_chemical_formula_sum '[Ca16 In2 Cu4]'
_cell_volume [710.1049]
_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  8  0.1951  0.1328  0.0836  1
  Ca  Ca1  4  0.0000  0.2457  0.5000  1
  Ca  Ca2  4  0.1240  0.5000  0.3088  1
  In  In3  2  0.0000  0.0000  0.5000  1
  Cu  Cu4  4  0.0000  0.3136  0.0000  1
]