data_[Zr4Ta8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ta  1.5000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.9188]
_cell_length_b [2.9624]
_cell_length_c [6.4692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0438]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ZrTa2]
_chemical_formula_sum '[Zr4 Ta8]'
_cell_volume [240.1801]
_cell_formula_units_Z [4]
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  0.2759  0.0000  0.0586  1
  Zr  Zr1  2  0.4507  0.5000  0.4058  1
  Ta  Ta2  2  0.0008  0.0000  0.9824  1
  Ta  Ta3  2  0.1146  0.5000  0.7274  1
  Ta  Ta4  2  0.1637  0.5000  0.3333  1
  Ta  Ta5  2  0.3277  0.0000  0.6592  1
]