data_[Ca1Y1Nb1Bi2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Nb  1.6000  1.4500  0.8200
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.5848]
_cell_length_b [5.5848]
_cell_length_c [5.2446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaYNbBi2]
_chemical_formula_sum '[Ca1 Y1 Nb1 Bi2]'
_cell_volume [163.5774]
_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
[
  Ca  Ca0  1  0.0000  0.0000  0.0000  1
  Y  Y1  1  0.0000  0.0000  0.5000  1
  Nb  Nb2  1  0.5000  0.5000  0.5000  1
  Bi  Bi3  2  0.0000  0.5000  0.0000  1
]