data_[Ca4La4In4]
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 [C2/m]
_cell_length_a [11.8310]
_cell_length_b [5.4164]
_cell_length_c [7.0172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6639]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaLaIn]
_chemical_formula_sum '[Ca4 La4 In4]'
_cell_volume [394.5643]
_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  0.1868  0.0000  0.6268  1.0
  La  La1  4  0.0476  0.5000  0.8076  1.0
  In  In2  4  0.1472  0.0000  0.1235  1.0
]