data_Mn2POs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   2.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2POs
_chemical_formula_sum   'Mn2 P1 Os1'
_cell_volume   51.77
_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  0.23  0.86  0.42  1.0
  Mn  Mn1  1  0.23  0.14  0.42  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.45  0.0  0.0  1.0

data_Mn2POs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.46
_cell_length_c   4.46
_cell_angle_alpha   113.17
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2POs
_chemical_formula_sum   'Mn2 P1 Os1'
_cell_volume   51.77
_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  0.42  0.23  0.86  1.0
  Mn  Mn1  1  0.42  0.23  0.14  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  -0.0  0.45  0.0  1.0

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