data_[Bi2As2C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  As  2.1800  1.1500  0.6600
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.6859]
_cell_length_b [4.1746]
_cell_length_c [6.9939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BiAsC]
_chemical_formula_sum '[Bi2 As2 C2]'
_cell_volume [165.4936]
_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
[
  Bi  Bi0  1  0.3454  0.0000  0.8311  1
  Bi  Bi1  1  0.6853  0.0000  0.1986  1
  As  As2  1  0.0559  0.5000  0.9559  1
  As  As3  1  0.4580  0.5000  0.3889  1
  C  C4  1  0.6990  0.5000  0.5922  1
  C  C5  1  0.8499  0.5000  0.7306  1
]