data_Mn2MoP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   2.86
_cell_length_c   6.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2MoP
_chemical_formula_sum   'Mn2 Mo1 P1'
_cell_volume   49.28
_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  0.43  0.43  0.9  1.0
  Mn  Mn1  1  0.0  0.0  0.38  1.0
  Mo  Mo2  1  0.43  0.43  0.07  1.0
  P  P3  1  0.0  0.0  0.73  1.0

data_Mn2MoP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   6.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2MoP
_chemical_formula_sum   'Mn4 Mo2 P2'
_cell_volume   98.56
_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
  Mn  Mn0  2  0.0  0.0  0.38  1.0
  Mn  Mn1  2  0.43  0.0  0.9  1.0
  Mo  Mo2  2  0.43  0.0  0.07  1.0
  P  P3  2  0.0  0.0  0.73  1.0

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