data_[Mn1Hg1P1Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Hg  2.0000  1.5000  1.2450
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.4411]
_cell_length_b [3.4418]
_cell_length_c [9.6904]
_cell_angle_alpha [81.9220]
_cell_angle_beta [80.5742]
_cell_angle_gamma [60.0228]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnHgPBr]
_chemical_formula_sum '[Mn1 Hg1 P1 Br1]'
_cell_volume [97.8434]
_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  0.6951  0.8028  0.4107  1
  Hg  Hg1  1  0.8772  0.0434  0.8427  1
  P  P2  1  0.9826  0.1073  0.5413  1
  Br  Br3  1  0.4245  0.5081  0.2327  1
]