data_[Mg2Zr2Cr2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.2008]
_cell_length_b [4.2879]
_cell_length_c [8.6327]
_cell_angle_alpha [95.1987]
_cell_angle_beta [98.1513]
_cell_angle_gamma [90.0270]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgZrCr]
_chemical_formula_sum '[Mg2 Zr2 Cr2]'
_cell_volume [116.7898]
_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
[
  Mg  Mg0  2  0.1916  0.2301  0.9051  1
  Zr  Zr1  2  0.4289  0.3099  0.3172  1
  Cr  Cr2  2  0.0244  0.1992  0.5698  1
]