data_MnCu2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   2.59
_cell_angle_alpha   103.99
_cell_angle_beta   103.99
_cell_angle_gamma   123.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCu2P
_chemical_formula_sum   'Mn1 Cu2 P1'
_cell_volume   49.24
_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
  Mn  Mn2  1  0.43  0.0  0.0  1.0
  Cu  Cu0  1  0.55  0.28  0.11  1.0
  Cu  Cu1  1  0.55  0.72  0.11  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_MnCu2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.59
_cell_length_b   4.17
_cell_length_c   5.17
_cell_angle_alpha   113.48
_cell_angle_beta   103.99
_cell_angle_gamma   91.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCu2P
_chemical_formula_sum   'Mn1 Cu2 P1'
_cell_volume   49.24
_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
  Mn  Mn0  1  0.0  0.0  0.43  1.0
  Cu  Cu1  1  0.39  0.28  0.83  1.0
  Cu  Cu2  1  0.83  0.72  0.27  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Mn Cu Cu P
Mn Cu Cu P 0 1 o o o 0 2 o - o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 + + o 2 3 + + + 3 3 o o + 