data_[Nd2Zr2Si4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Zr  1.3300  1.5500  0.8600
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.8356]
_cell_length_b [5.6733]
_cell_length_c [7.6556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [NdZrSi2]
_chemical_formula_sum '[Nd2 Zr2 Si4]'
_cell_volume [166.5907]
_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
[
  Nd  Nd0  2  0.0000  0.1279  0.6774  1
  Zr  Zr1  2  0.5000  0.3746  0.3180  1
  Si  Si2  2  0.0000  0.3913  0.0394  1
  Si  Si3  2  0.5000  0.1374  0.9652  1
]