data_[Zr3Tc4Mo1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tc  1.9000  1.3500  0.7417
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.2380]
_cell_length_b [3.2380]
_cell_length_c [13.0998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Zr3Tc4Mo]
_chemical_formula_sum '[Zr3 Tc4 Mo1]'
_cell_volume [137.3460]
_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
[
  Zr  Zr0  2  0.5000  0.5000  0.2473  1
  Zr  Zr1  1  0.5000  0.5000  0.5000  1
  Tc  Tc2  2  0.0000  0.0000  0.1145  1
  Tc  Tc3  2  0.0000  0.0000  0.3716  1
  Mo  Mo4  1  0.5000  0.5000  0.0000  1
]