orci_1010.cif

#\#CIF1.1
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#               Crystallographic Information Format file 
#               Produced by PyCifRW module
# 
#  This is a CIF file.  CIF has been adopted by the International
#  Union of Crystallography as the standard for data archiving and 
#  transmission.
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data_MnB4
_symmetry_space_group_name_H-M          'P 1'
_cell_length_a                          2.95422339223
_cell_length_b                          3.84281155881
_cell_length_c                          3.84281155891
_cell_angle_alpha                       88.723956316
_cell_angle_beta                        67.394983593
_cell_angle_gamma                       67.394983684
_chemical_name_systematic               'Generated by pymatgen'
_symmetry_Int_Tables_number             1
_chemical_formula_structural            MnB4
_chemical_formula_sum                   'Mn1 B4'
_cell_volume                            36.7749759108
_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_attached_hydrogens
  _atom_site_B_iso_or_equiv
  _atom_site_occupancy
   B  B1  1  0.797082  0.862307  0.543589  0  .  1
   B  B2  1  0.202918  0.456411  0.137693  0  .  1
   B  B3  1  0.202918  0.137693  0.456411  0  .  1
   B  B4  1  0.797082  0.543589  0.862307  0  .  1
   Mn  Mn5  1  0.000000  0.000000  0.000000  0  .  1