data_[Ca2La2In2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.5917]
_cell_length_b [5.5917]
_cell_length_c [7.2208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CaLaIn]
_chemical_formula_sum '[Ca2 La2 In2]'
_cell_volume [195.5273]
_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  0.9979  1.0
  Ca  Ca1  1  0.6667  0.3333  0.7713  1.0
  La  La2  1  0.0000  0.0000  0.5578  1.0
  La  La3  1  0.6667  0.3333  0.2658  1.0
  In  In4  1  0.0000  0.0000  0.0387  1.0
  In  In5  1  0.3333  0.6667  0.4995  1.0
]