data_[Ca2Tm6Fe2]
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
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.9567]
_cell_length_b [3.6155]
_cell_length_c [9.5525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3631]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaTm3Fe]
_chemical_formula_sum '[Ca2 Tm6 Fe2]'
_cell_volume [290.0071]
_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  0.1616  0.2500  0.9374  1
  Tm  Tm1  2  0.1591  0.7500  0.6063  1
  Tm  Tm2  2  0.2157  0.2500  0.3324  1
  Tm  Tm3  2  0.4992  0.2500  0.7717  1
  Fe  Fe4  2  0.4399  0.7500  0.5264  1
]