data_[Zr12Tc12As12]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.4312]
_cell_length_b [11.8866]
_cell_length_c [6.8887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [ZrTcAs]
_chemical_formula_sum '[Zr12 Tc12 As12]'
_cell_volume [608.4904]
_cell_formula_units_Z [12]
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  4  0.2500  0.1974  0.9560  1
  Zr  Zr1  4  0.2500  0.5017  0.8407  1
  Zr  Zr2  4  0.2500  0.7132  0.4675  1
  Tc  Tc3  8  0.0259  0.1238  0.6308  1
  Tc  Tc4  4  0.0000  0.0000  0.9986  1
  As  As5  8  0.0035  0.1673  0.2548  1
  As  As6  4  0.2500  0.5212  0.2457  1
]