data_[Mg2V6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  V  1.6300  1.3500  0.7775
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.0931]
_cell_length_b [7.4380]
_cell_length_c [18.9543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mg(VAs)3]
_chemical_formula_sum '[Mg2 V6 As6]'
_cell_volume [718.0348]
_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  0.1970  0.5000  0.3862  1
  V  V1  4  0.4329  0.2222  0.4817  1
  V  V2  2  0.1497  0.5000  0.5577  1
  As  As3  4  0.1657  0.1701  0.5948  1
  As  As4  2  0.1857  0.0000  0.4029  1
]