data_[Ca6In6Cu4]
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 [17.8243]
_cell_length_b [4.2325]
_cell_length_c [5.4053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4306]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3In3Cu2]
_chemical_formula_sum '[Ca6 In6 Cu4]'
_cell_volume [401.0370]
_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  0.1579  0.0000  0.5800  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  In  In2  4  0.1389  0.5000  0.0828  1.0
  In  In3  2  0.0000  0.5000  0.5000  1.0
  Cu  Cu4  4  0.2304  0.0000  0.1074  1.0
]