data_MnSiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   4.03
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSiP
_chemical_formula_sum   'Mn4 Si4 P4'
_cell_volume   148.54
_cell_formula_units_Z   4
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  0.04  0.01  0.78  1.0
  Mn  Mn1  1  0.65  0.02  0.36  1.0
  Mn  Mn2  1  0.35  0.02  0.06  1.0
  Mn  Mn3  1  0.73  0.01  0.48  1.0
  Si  Si8  1  0.81  0.01  0.14  1.0
  Si  Si9  1  0.88  0.02  0.56  1.0
  Si  Si10  1  0.57  0.02  0.7  1.0
  Si  Si11  1  0.51  0.01  0.28  1.0
  P  P4  1  0.56  0.01  0.21  1.0
  P  P5  1  0.14  0.02  0.79  1.0
  P  P6  1  0.83  0.02  0.63  1.0
  P  P7  1  0.25  0.01  0.05  1.0

data_MnSiP
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.03
_cell_length_b   5.39
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MnSiP
_chemical_formula_sum   'Mn4 Si4 P4'
_cell_volume   148.54
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.49  0.04  0.56  1.0
  Mn  Mn1  2  0.49  0.35  0.86  1.0
  Si  Si2  2  0.49  0.12  0.22  1.0
  Si  Si3  2  0.49  0.81  0.36  1.0
  P  P4  2  0.49  0.56  0.13  1.0
  P  P5  2  0.49  0.86  0.29  1.0

Mn Mn Mn Mn Si Si Si Si P P P P
Mn Mn Mn Mn Si Si Si Si P P P P 0 9 o o o 1 8 o o o 1 7 o o o 1 3 o o o 1 4 o o o 2 11 o o o 3 10 o o o 3 5 o o o 3 6 o o o 4 8 o o o 5 10 o o o 6 10 o o o 7 8 o o o 