data_[Sc2Cu4P2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [4.2739]
_cell_length_b [4.8728]
_cell_length_c [5.8456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [ScCu2P]
_chemical_formula_sum '[Sc2 Cu4 P2]'
_cell_volume [121.7394]
_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
[
  Sc  Sc0  2  0.0000  0.5000  0.7323  1
  Cu  Cu1  2  0.0000  0.0000  0.0498  1
  Cu  Cu2  2  0.0000  0.5000  0.2453  1
  P  P3  2  0.0000  0.0000  0.4726  1
]