data_[Zn2In6P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  In  1.7800  1.5500  0.9400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.7988]
_cell_length_b [7.9999]
_cell_length_c [18.9912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [118.6610]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnIn3P2]
_chemical_formula_sum '[Zn2 In6 P4]'
_cell_volume [1039.6784]
_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
[
  Zn  Zn0  1  0.1055  0.3667  0.5597  1
  Zn  Zn1  1  0.5802  0.8290  0.5541  1
  In  In2  1  0.1059  0.8377  0.5378  1
  In  In3  1  0.2481  0.6360  0.4239  1
  In  In4  1  0.5121  0.4495  0.3907  1
  In  In5  1  0.5230  0.0730  0.4126  1
  In  In6  1  0.6080  0.3567  0.5571  1
  In  In7  1  0.9738  0.1975  0.4075  1
  P  P8  1  0.2570  0.1914  0.5111  1
  P  P9  1  0.2680  0.6747  0.6009  1
  P  P10  1  0.7477  0.6807  0.5029  1
  P  P11  1  0.7717  0.1574  0.5418  1
]