data_[Re1Te2Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.1106]
_cell_length_b [3.1106]
_cell_length_c [10.2207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [ReTe2Se]
_chemical_formula_sum '[Re1 Te2 Se1]'
_cell_volume [98.8964]
_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
[
  Re  Re0  1  0.0000  0.0000  0.5094  1
  Te  Te1  1  0.0000  0.0000  0.0025  1
  Te  Te2  1  0.5000  0.5000  0.3321  1
  Se  Se3  1  0.5000  0.5000  0.6560  1
]