data_[Lu6Zr2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.4470]
_cell_length_b [10.7517]
_cell_length_c [6.0105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Lu3Zr]
_chemical_formula_sum '[Lu6 Zr2]'
_cell_volume [222.7551]
_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
[
  Lu  Lu0  4  0.0000  0.2556  0.6644  1.0
  Lu  Lu1  2  0.0000  0.5000  0.0047  1.0
  Zr  Zr2  2  0.0000  0.0000  0.9998  1.0
]