data_Cu2As2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   6.36
_cell_angle_alpha   145.05
_cell_angle_beta   145.05
_cell_angle_gamma   50.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2As2P
_chemical_formula_sum   'Cu2 As2 P1'
_cell_volume   83.85
_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  Cu2  1  0.0  0.0  0.92  1.0
  Cu  Cu3  1  0.0  0.0  0.59  1.0
  As  As0  1  0.0  0.91  0.88  1.0
  As  As1  1  0.91  0.0  0.88  1.0
  P  P4  1  0.0  0.0  0.0  1.0

data_Cu2As2P
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   115.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu2As2P
_chemical_formula_sum   'Cu4 As4 P2'
_cell_volume   167.7
_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  2  0.0  0.0  0.08  1.0
  Cu  Cu1  2  0.0  0.0  0.41  1.0
  As  As2  4  0.45  0.45  0.03  1.0
  P  P3  2  0.0  0.0  0.0  1.0

Cu Cu As As P
Cu Cu As As P 0 3 - o o 0 2 o - o 0 1 o o o 0 4 o o + 1 3 - o o 1 2 o - o 1 4 o o + 2 4 o + + 3 4 + o + 