data_[Ca4In6Cu2]
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 [Cm]
_cell_length_a [11.2664]
_cell_length_b [4.7710]
_cell_length_c [7.5794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.6213]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca2In3Cu]
_chemical_formula_sum '[Ca4 In6 Cu2]'
_cell_volume [304.5626]
_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  0.0410  0.5000  0.2910  1.0
  Ca  Ca1  2  0.4553  0.0000  0.7049  1.0
  In  In2  2  0.1591  0.0000  0.0964  1.0
  In  In3  2  0.3175  0.5000  0.8692  1.0
  In  In4  2  0.3577  0.5000  0.3187  1.0
  Cu  Cu5  2  0.1695  0.0000  0.7199  1.0
]