data_MnP2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   128.93
_cell_angle_beta   128.93
_cell_angle_gamma   75.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnP2Se
_chemical_formula_sum   'Mn1 P2 Se1'
_cell_volume   56.23
_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  0.0  1.0
  P  P1  1  0.97  0.0  0.81  1.0
  P  P2  1  0.0  0.97  0.81  1.0
  Se  Se3  1  0.0  0.0  0.62  1.0

data_MnP2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   127.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnP2Se
_chemical_formula_sum   'Mn2 P4 Se2'
_cell_volume   112.47
_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  0.0  1.0
  P  P1  4  0.17  0.02  0.16  1.0
  Se  Se2  2  0.38  0.0  0.38  1.0

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