data_[Tm1Mg2Cr1H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Mg  1.3100  1.5000  0.8600
  Cr  1.6600  1.4000  0.9400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.5161]
_cell_length_b [4.5161]
_cell_length_c [5.9023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [TmMg2CrH8]
_chemical_formula_sum '[Tm1 Mg2 Cr1 H8]'
_cell_volume [104.2512]
_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
[
  Tm  Tm0  1  0.0000  0.0000  0.5000  1.0
  Mg  Mg1  2  0.3333  0.6667  0.1331  1.0
  Cr  Cr2  1  0.0000  0.0000  0.0000  1.0
  H  H3  6  0.1667  0.3334  0.8193  1.0
  H  H4  2  0.3333  0.6667  0.4673  1.0
]