data_[Mg6Nb6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Nb  1.6000  1.4500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.3734]
_cell_length_b [3.3734]
_cell_length_c [36.7524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MgNbAs]
_chemical_formula_sum '[Mg6 Nb6 As6]'
_cell_volume [362.2072]
_cell_formula_units_Z [6]
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  3  0.0000  0.0000  0.4372  1
  Mg  Mg1  3  0.0000  0.0000  0.7000  1
  Nb  Nb2  3  0.0000  0.0000  0.8729  1
  Nb  Nb3  3  0.0000  0.0000  0.9684  1
  As  As4  3  0.0000  0.0000  0.1586  1
  As  As5  3  0.0000  0.0000  0.5894  1
]