data_[La2Zr1Re1]
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
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.3796]
_cell_length_b [4.5476]
_cell_length_c [6.7145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2538]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [La2ZrRe]
_chemical_formula_sum '[La2 Zr1 Re1]'
_cell_volume [100.0188]
_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
[
  La  La0  1  0.7226  0.5000  0.2872  1
  La  La1  1  0.9911  0.0000  0.9714  1
  Zr  Zr2  1  0.2790  0.5000  0.7054  1
  Re  Re3  1  0.5073  0.0000  0.5360  1
]