data_[Mg3Bi36As3O60]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Bi  2.0200  1.6000  1.0350
  As  2.1800  1.1500  0.6600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [15.0736]
_cell_length_b [15.0736]
_cell_length_c [8.9681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [MgBi12AsO20]
_chemical_formula_sum '[Mg3 Bi36 As3 O60]'
_cell_volume [1764.6728]
_cell_formula_units_Z [3]
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  0.5946  1
  Bi  Bi1  9  0.0113  0.2006  0.6865  1
  Bi  Bi2  9  0.0499  0.4516  0.7545  1
  Bi  Bi3  9  0.1010  0.6936  0.5605  1
  Bi  Bi4  9  0.1549  0.1513  0.3477  1
  As  As5  3  0.0000  0.0000  0.0075  1
  O  O6  9  0.0005  0.6352  0.7533  1
  O  O7  9  0.0338  0.8841  0.5846  1
  O  O8  9  0.0451  0.3449  0.5754  1
  O  O9  9  0.0670  0.5369  0.5352  1
  O  O10  9  0.1263  0.0722  0.0667  1
  O  O11  9  0.1691  0.4493  0.0765  1
  O  O12  3  0.0000  0.0000  0.3644  1
  O  O13  3  0.0000  0.0000  0.8162  1
]