data_[Nd3Si4Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Si  1.9000  1.1000  0.5400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.8720]
_cell_length_b [3.9342]
_cell_length_c [7.5864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Nd3Si4Ir]
_chemical_formula_sum '[Nd3 Si4 Ir1]'
_cell_volume [172.9684]
_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
[
  Nd  Nd0  1  0.1326  0.0000  0.6698  1
  Nd  Nd1  1  0.6410  0.5000  0.8215  1
  Nd  Nd2  1  0.8149  0.5000  0.2898  1
  Si  Si3  1  0.2078  0.5000  0.0115  1
  Si  Si4  1  0.3350  0.5000  0.4321  1
  Si  Si5  1  0.6039  0.0000  0.5177  1
  Si  Si6  1  0.9509  0.0000  0.0246  1
  Ir  Ir7  1  0.3140  0.0000  0.2331  1
]