data_[Tm2Mg3Zr1]
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
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6272]
_cell_length_b [3.6272]
_cell_length_c [11.3138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tm2Mg3Zr]
_chemical_formula_sum '[Tm2 Mg3 Zr1]'
_cell_volume [148.8472]
_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  2  0.5000  0.5000  0.1781  1.0
  Mg  Mg1  2  0.0000  0.0000  0.3503  1.0
  Mg  Mg2  1  0.0000  0.0000  0.0000  1.0
  Zr  Zr3  1  0.5000  0.5000  0.5000  1.0
]