data_[Ca2Tm1Hf1Bi4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tm  1.2500  1.7500  1.0950
  Hf  1.3000  1.5500  0.8500
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.6683]
_cell_length_b [4.3583]
_cell_length_c [7.9433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1667]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2TmHfBi4]
_chemical_formula_sum '[Ca2 Tm1 Hf1 Bi4]'
_cell_volume [252.2392]
_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  0.5000  0.5000  1.0
  Ca  Ca1  1  0.5000  0.0000  0.5000  1.0
  Tm  Tm2  1  0.5000  0.5000  0.0000  1.0
  Hf  Hf3  1  0.0000  0.0000  0.0000  1.0
  Bi  Bi4  2  0.2331  0.5000  0.2272  1.0
  Bi  Bi5  2  0.2459  0.0000  0.7676  1.0
]