data_[Zr4Sc4P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.8852]
_cell_length_b [3.5626]
_cell_length_c [5.4331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0748]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ZrScP]
_chemical_formula_sum '[Zr4 Sc4 P4]'
_cell_volume [230.0518]
_cell_formula_units_Z [4]
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  2  0.0474  0.0000  0.3448  1.0
  Zr  Zr1  2  0.2517  0.5000  0.1020  1.0
  Sc  Sc2  2  0.2526  0.5000  0.6004  1.0
  Sc  Sc3  2  0.4591  0.0000  0.8536  1.0
  P  P4  2  0.1186  0.0000  0.8475  1.0
  P  P5  2  0.3868  0.0000  0.3520  1.0
]