data_[Mg4Be4Cr4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Be  1.5700  1.0500  0.5900
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.1759]
_cell_length_b [2.9829]
_cell_length_c [6.3331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0838]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgBeCr]
_chemical_formula_sum '[Mg4 Be4 Cr4]'
_cell_volume [161.7345]
_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
[
  Mg  Mg0  2  0.0934  0.5000  0.0880  1
  Mg  Mg1  2  0.4134  0.5000  0.2951  1
  Be  Be2  2  0.0814  0.5000  0.6472  1
  Be  Be3  2  0.2360  0.0000  0.8785  1
  Cr  Cr4  2  0.2449  0.0000  0.5058  1
  Cr  Cr5  2  0.3883  0.5000  0.7442  1
]