data_[Na2Zr2Cu2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.4473]
_cell_length_b [3.7187]
_cell_length_c [9.1584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaZrCuS3]
_chemical_formula_sum '[Na2 Zr2 Cu2 S6]'
_cell_volume [242.0451]
_cell_formula_units_Z [2]
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
[
  Na  Na0  2  0.2501  0.2500  0.7100  1
  Zr  Zr1  2  0.1909  0.7500  0.1676  1
  Cu  Cu2  2  0.4143  0.2500  0.4036  1
  S  S3  2  0.0666  0.7500  0.8619  1
  S  S4  2  0.2486  0.7500  0.4552  1
  S  S5  2  0.4223  0.2500  0.1551  1
]