data_[Ca2Bi2Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Bi  2.0200  1.6000  1.0350
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0843]
_cell_length_b [4.4451]
_cell_length_c [8.7214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4065]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaBiCl]
_chemical_formula_sum '[Ca2 Bi2 Cl2]'
_cell_volume [190.9078]
_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  2  0.1780  0.2500  0.3201  1.0
  Bi  Bi1  2  0.2269  0.7500  0.0326  1.0
  Cl  Cl2  2  0.2638  0.7500  0.5402  1.0
]