data_[Ca2Tm6In4]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [6.7591]
_cell_length_b [5.3498]
_cell_length_c [9.2456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CaTm3In2]
_chemical_formula_sum '[Ca2 Tm6 In4]'
_cell_volume [334.3193]
_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  0.0000  0.5000  0.5000  1
  Tm  Tm1  2  0.0000  0.0000  0.0000  1
  Tm  Tm2  2  0.2500  0.0000  0.6702  1
  Tm  Tm3  2  0.2500  0.5000  0.1631  1
  In  In4  2  0.2500  0.0000  0.3298  1
  In  In5  2  0.2500  0.5000  0.8351  1
]