data_Mn2AsCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   6.29
_cell_angle_alpha   105.51
_cell_angle_beta   105.51
_cell_angle_gamma   54.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2AsCl
_chemical_formula_sum   'Mn2 As1 Cl1'
_cell_volume   71.89
_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  Mn2  1  0.32  0.0  0.28  1.0
  Mn  Mn3  1  0.65  0.0  0.71  1.0
  As  As0  1  0.48  0.0  1.0  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Mn2AsCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.85
_cell_length_c   6.29
_cell_angle_alpha   105.51
_cell_angle_beta   90.0
_cell_angle_gamma   117.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2AsCl
_chemical_formula_sum   'Mn2 As1 Cl1'
_cell_volume   71.89
_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  0.35  0.29  1.0
  Mn  Mn1  1  0.0  0.68  0.72  1.0
  As  As2  1  0.0  0.52  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Mn Mn As Cl
Mn Mn As Cl 0 3 o o o 0 2 o o - 1 2 o o o 1 3 + o + 2 3 o o + 2 3 + o + 