data_[Ni1Te1P1Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Te  2.1000  1.4000  1.2933
  P  2.1900  1.0000  0.5500
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.1840]
_cell_length_b [3.3700]
_cell_length_c [5.4594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NiTePIr]
_chemical_formula_sum '[Ni1 Te1 P1 Ir1]'
_cell_volume [75.4344]
_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
[
  Ni  Ni0  1  0.0412  0.0000  0.1611  1
  Te  Te1  1  0.9685  0.5000  0.8139  1
  P  P2  1  0.5763  0.0000  0.2864  1
  Ir  Ir3  1  0.3986  0.5000  0.5005  1
]