data_[Mg1Cr6As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cr  1.6600  1.4000  0.9400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [7.2136]
_cell_length_b [7.2136]
_cell_length_c [3.5923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg(Cr3As2)2]
_chemical_formula_sum '[Mg1 Cr6 As4]'
_cell_volume [161.8868]
_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
[
  Mg  Mg0  1  0.6667  0.3333  0.0000  1
  Cr  Cr1  3  0.0768  0.5384  0.5000  1
  Cr  Cr2  3  0.1291  0.2582  0.0000  1
  As  As3  3  0.3054  0.1527  0.5000  1
  As  As4  1  0.3333  0.6667  0.0000  1
]