data_[Sc1Cu1P2]
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 [Pm]
_cell_length_a [2.9183]
_cell_length_b [4.4784]
_cell_length_c [5.0925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ScCuP2]
_chemical_formula_sum '[Sc1 Cu1 P2]'
_cell_volume [64.5152]
_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
[
  Sc  Sc0  1  0.4370  0.0000  0.4530  1
  Cu  Cu1  1  0.0386  0.5000  0.8189  1
  P  P2  1  0.1374  0.0000  0.9083  1
  P  P3  1  0.8870  0.5000  0.3198  1
]