data_[La4Zr4B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Zr  1.3300  1.5500  0.8600
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.6618]
_cell_length_b [3.2709]
_cell_length_c [13.1592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2493]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LaZrB]
_chemical_formula_sum '[La4 Zr4 B4]'
_cell_volume [241.1747]
_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
[
  La  La0  2  0.1736  0.0000  0.5463  1
  La  La1  2  0.2435  0.5000  0.2849  1
  Zr  Zr2  2  0.3922  0.5000  0.7863  1
  Zr  Zr3  2  0.4785  0.5000  0.0450  1
  B  B4  2  0.1019  0.5000  0.9155  1
  B  B5  2  0.2687  0.0000  0.9157  1
]