data_[Ca2Y2In2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.4082]
_cell_length_b [5.4082]
_cell_length_c [7.0693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CaYIn]
_chemical_formula_sum '[Ca2 Y2 In2]'
_cell_volume [179.0680]
_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  1  0.3333  0.6667  0.3668  1.0
  Ca  Ca1  1  0.6667  0.3333  0.6029  1.0
  Y  Y2  1  0.0000  0.0000  0.1238  1.0
  Y  Y3  1  0.3333  0.6667  0.8658  1.0
  In  In4  1  0.0000  0.0000  0.6352  1.0
  In  In5  1  0.6667  0.3333  0.1011  1.0
]