data_[Nd2Mg2Br10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Mg  1.3100  1.5000  0.8600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [16.0009]
_cell_length_b [4.0427]
_cell_length_c [19.5795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [NdMgBr5]
_chemical_formula_sum '[Nd2 Mg2 Br10]'
_cell_volume [1266.5441]
_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  0.2500  0.0000  0.5120  1
  Mg  Mg1  2  0.0000  0.5000  0.5000  1
  Br  Br2  4  0.0666  0.0000  0.5749  1
  Br  Br3  4  0.1448  0.5000  0.4305  1
  Br  Br4  2  0.2500  0.5000  0.6169  1
]