data_[In2Cu1P1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.1649]
_cell_length_b [3.9512]
_cell_length_c [5.3660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8243]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [In2CuP]
_chemical_formula_sum '[In2 Cu1 P1]'
_cell_volume [81.9762]
_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
[
  In  In0  1  0.1056  0.0000  0.0773  1
  In  In1  1  0.4068  0.5000  0.6869  1
  Cu  Cu2  1  0.6725  0.5000  0.2405  1
  P  P3  1  0.8152  0.0000  0.4953  1
]