data_[Ca4Y4In4]
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 [C2/m]
_cell_length_a [11.6322]
_cell_length_b [5.2690]
_cell_length_c [6.9384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaYIn]
_chemical_formula_sum '[Ca4 Y4 In4]'
_cell_volume [369.6359]
_cell_formula_units_Z [4]
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  0.1834  0.5000  0.6132  1.0
  Y  Y1  4  0.0517  0.0000  0.8091  1.0
  In  In2  4  0.1468  0.5000  0.1103  1.0
]