data_MnSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   4.22
_cell_angle_alpha   94.96
_cell_angle_beta   94.96
_cell_angle_gamma   38.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSi3
_chemical_formula_sum   'Mn1 Si3'
_cell_volume   48.98
_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  0.87  0.0  0.1  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.65  0.0  0.08  1.0
  Si  Si3  1  0.08  0.0  0.13  1.0

data_MnSi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.22
_cell_length_c   4.31
_cell_angle_alpha   94.96
_cell_angle_beta   109.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSi3
_chemical_formula_sum   'Mn1 Si3'
_cell_volume   48.98
_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  0.1  0.87  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.0  0.08  0.65  1.0
  Si  Si3  1  0.0  0.13  0.08  1.0

Mn Si Si Si
Mn Si Si Si 0 1 + o o 0 2 o o o 1 3 o o o 