data_[Zr4Bi1C1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Bi  2.0200  1.6000  1.0350
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.3048]
_cell_length_b [3.2963]
_cell_length_c [7.7762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6353]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Zr4BiC]
_chemical_formula_sum '[Zr4 Bi1 C1]'
_cell_volume [130.2838]
_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
[
  Zr  Zr0  2  0.0986  0.0000  0.7307  1
  Zr  Zr1  2  0.2982  0.5000  0.0923  1
  Bi  Bi2  1  0.5000  0.5000  0.5000  1
  C  C3  1  0.0000  0.0000  0.0000  1
]