data_[Ca1Nd1In2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.3946]
_cell_length_b [4.2562]
_cell_length_c [7.6981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5431]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaNd(InSe2)2]
_chemical_formula_sum '[Ca1 Nd1 In2 Se4]'
_cell_volume [229.7017]
_cell_formula_units_Z [1]
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  0.5000  0.5000  0.0000  1
  Nd  Nd1  1  0.0000  0.0000  0.0000  1
  In  In2  1  0.0000  0.5000  0.5000  1
  In  In3  1  0.5000  0.0000  0.5000  1
  Se  Se4  2  0.2379  0.5000  0.2298  1
  Se  Se5  2  0.2505  0.0000  0.7678  1
]