data_[Ca2In4Cu4]
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 [10.5280]
_cell_length_b [4.1668]
_cell_length_c [5.1045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6387]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(InCu)2]
_chemical_formula_sum '[Ca2 In4 Cu4]'
_cell_volume [215.6328]
_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  0.0000  0.0000  0.0000  1.0
  In  In1  4  0.1471  0.5000  0.5705  1.0
  Cu  Cu2  4  0.2294  0.5000  0.1185  1.0
]