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 [Amm2]
_cell_length_a [5.7650]
_cell_length_b [3.8396]
_cell_length_c [17.1414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CaLaIn]
_chemical_formula_sum '[Ca4 La4 In4]'
_cell_volume [379.4272]
_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  2  0.5000  0.0000  0.2566  1
  Ca  Ca1  2  0.5000  0.0000  0.9377  1
  La  La2  2  0.0000  0.0000  0.0629  1
  La  La3  2  0.0000  0.0000  0.7241  1
  In  In4  2  0.0000  0.0000  0.3905  1
  In  In5  2  0.5000  0.0000  0.6050  1
]