data_Cu2POs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   138.68
_cell_angle_beta   138.68
_cell_angle_gamma   59.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2POs
_chemical_formula_sum   'Cu2 P1 Os1'
_cell_volume   51.46
_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
  Cu  Cu0  1  0.74  0.0  0.13  1.0
  Cu  Cu1  1  0.0  0.74  0.13  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.0  0.0  0.27  1.0

data_Cu2POs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   119.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu2POs
_chemical_formula_sum   'Cu4 P2 Os2'
_cell_volume   102.93
_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+1/2, y+1/2, z'
  4  '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
  Cu  Cu0  4  0.26  0.13  0.4  1.0
  P  P1  2  0.0  0.0  0.0  1.0
  Os  Os2  2  0.27  0.0  0.27  1.0

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