data_ZrCu2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu2P
_chemical_formula_sum   'Zr1 Cu2 P1'
_cell_volume   61.32
_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
  Zr  Zr3  1  0.0  0.0  0.64  1.0
  Cu  Cu0  1  0.0  0.0  1.0  1.0
  Cu  Cu1  1  0.0  0.0  0.61  1.0
  P  P2  1  0.0  0.0  0.31  1.0

data_ZrCu2P
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   4.0
_cell_length_b   4.92
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   ZrCu2P
_chemical_formula_sum   'Zr2 Cu4 P2'
_cell_volume   122.63
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  'x+1/2, -y+1/2, 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  0.0  0.0  0.36  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  Cu  Cu2  2  0.0  0.0  0.39  1.0
  P  P3  2  0.0  0.0  0.69  1.0

Zr Cu Cu P
Zr Cu Cu P 0 2 o o o 0 1 o o o 0 3 o o o 1 3 o o + 2 3 o o o 