data_[Zr2Re1Os1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Re  1.9000  1.3500  0.7125
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.0841]
_cell_length_b [4.4055]
_cell_length_c [5.4752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Zr2ReOs]
_chemical_formula_sum '[Zr2 Re1 Os1]'
_cell_volume [74.3910]
_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
[
  Zr  Zr0  1  0.0000  0.0000  0.9603  1
  Zr  Zr1  1  0.5000  0.5000  0.2895  1
  Re  Re2  1  0.5000  0.5000  0.7825  1
  Os  Os3  1  0.0000  0.0000  0.4677  1
]