data_[Ca6Sn2Bi8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [11.1496]
_cell_length_b [6.7352]
_cell_length_c [6.6358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ca3SnBi4]
_chemical_formula_sum '[Ca6 Sn2 Bi8]'
_cell_volume [498.3166]
_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
[
  Ca  Ca0  4  0.2398  0.3620  0.6995  1
  Ca  Ca1  2  0.0000  0.9704  0.4482  1
  Sn  Sn2  2  0.0000  0.0411  0.9358  1
  Bi  Bi3  4  0.2358  0.1261  0.1817  1
  Bi  Bi4  2  0.0000  0.4812  0.4343  1
  Bi  Bi5  2  0.0000  0.5806  0.9346  1
]