data_[Cs1Mg1Cr2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Mg  1.3100  1.5000  0.8600
  Cr  1.6600  1.4000  0.9400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.6066]
_cell_length_b [5.6066]
_cell_length_c [8.2713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CsMgCr2O8]
_chemical_formula_sum '[Cs1 Mg1 Cr2 O8]'
_cell_volume [225.1675]
_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
[
  Cs  Cs0  1  0.0000  0.0000  0.0000  1.0
  Mg  Mg1  1  0.0000  0.0000  0.5000  1.0
  Cr  Cr2  2  0.3333  0.6667  0.2860  1.0
  O  O3  6  0.1708  0.3416  0.3512  1.0
  O  O4  2  0.3333  0.6667  0.0879  1.0
]