data_[Ca8Mg4Bi8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.7933]
_cell_length_b [17.8250]
_cell_length_c [7.4811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2MgBi2]
_chemical_formula_sum '[Ca8 Mg4 Bi8]'
_cell_volume [639.1869]
_cell_formula_units_Z [4]
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
[
  Ca  Ca0  4  0.0000  0.0216  0.7629  1.0
  Ca  Ca1  4  0.0000  0.1980  0.0826  1.0
  Mg  Mg2  4  0.0000  0.4009  0.9354  1.0
  Bi  Bi3  4  0.0000  0.1785  0.5436  1.0
  Bi  Bi4  4  0.0000  0.4320  0.5412  1.0
]