data_[Mn6As7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [8.7740]
_cell_length_b [8.7740]
_cell_length_c [17.6667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Mn6As7]
_chemical_formula_sum '[Mn6 As7]'
_cell_volume [1177.8374]
_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  3  0.0000  0.5000  0.4828  1
  Mn  Mn1  2  0.3333  0.6667  0.5349  1
  Mn  Mn2  1  0.0000  0.0000  0.5093  1
  As  As3  6  0.1819  0.3639  0.5148  1
  As  As4  1  0.0000  0.0000  0.3839  1
]