data_MnAs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   151.57
_cell_angle_beta   136.59
_cell_angle_gamma   52.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAs2Br
_chemical_formula_sum   'Mn1 As2 Br1'
_cell_volume   81.35
_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  Mn3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.33  0.33  1.0
  As  As1  1  0.55  0.0  0.31  1.0
  Br  Br2  1  0.0  0.0  0.64  1.0

data_MnAs2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.66
_cell_length_c   6.3
_cell_angle_alpha   111.71
_cell_angle_beta   104.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAs2Br
_chemical_formula_sum   'Mn1 As2 Br1'
_cell_volume   81.35
_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
  As  As1  1  0.24  0.69  0.24  1.0
  As  As2  1  0.67  1.0  1.0  1.0
  Br  Br3  1  0.36  0.36  0.36  1.0

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