data_[Mg3Bi4]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8776]
_cell_length_b [8.8323]
_cell_length_c [18.2491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [105.9944]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg3Bi4]
_chemical_formula_sum '[Mg3 Bi4]'
_cell_volume [755.7401]
_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  2  0.1300  0.7727  0.4491  1
  Mg  Mg1  1  0.5000  0.5000  0.5000  1
  Bi  Bi2  2  0.0280  0.5559  0.5890  1
  Bi  Bi3  2  0.3104  0.1140  0.4581  1
]