data_Mn2MoP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.08
_cell_angle_alpha   114.38
_cell_angle_beta   114.38
_cell_angle_gamma   35.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2MoP
_chemical_formula_sum   'Mn2 Mo1 P1'
_cell_volume   48.32
_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
  Mn  Mn0  1  0.11  0.0  0.55  1.0
  Mn  Mn1  1  0.31  0.0  0.88  1.0
  Mo  Mo2  1  0.75  0.0  0.85  1.0
  P  P3  1  0.96  0.0  0.9  1.0

data_Mn2MoP
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.08
_cell_length_c   4.74
_cell_angle_alpha   114.38
_cell_angle_beta   107.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2MoP
_chemical_formula_sum   'Mn2 Mo1 P1'
_cell_volume   48.32
_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
  Mn  Mn0  1  0.0  0.55  0.11  1.0
  Mn  Mn1  1  0.0  0.88  0.31  1.0
  Mo  Mo2  1  0.0  0.85  0.75  1.0
  P  P3  1  0.0  0.9  0.96  1.0

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