data_[Tm3Zr1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.4645]
_cell_length_b [5.4097]
_cell_length_c [6.0585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Tm3Zr]
_chemical_formula_sum '[Tm3 Zr1]'
_cell_volume [113.5484]
_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  0.5000  0.3212  1.0
  Tm  Tm1  1  0.5000  0.0000  0.5044  1.0
  Tm  Tm2  1  0.5000  0.5000  0.8404  1.0
  Zr  Zr3  1  0.0000  0.0000  0.0005  1.0
]