# generated using pymatgen
data_Ca2ReN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.00310262
_cell_length_b   6.00310163
_cell_length_c   12.01400503
_cell_angle_alpha   87.02355049
_cell_angle_beta   87.02355121
_cell_angle_gamma   127.69254320
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ReN3
_chemical_formula_sum   'Ca8 Re4 N12'
_cell_volume   340.21037556
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.58015037  0.98409329  0.86076150  1.0
  Ca  Ca1  1  0.01590671  0.41984963  0.63923850  1.0
  Ca  Ca2  1  0.41984963  0.01590671  0.13923850  1.0
  Ca  Ca3  1  0.98409329  0.58015037  0.36076150  1.0
  Ca  Ca4  1  0.34970472  0.12627945  0.57727784  1.0
  Ca  Ca5  1  0.87372055  0.65029528  0.92272216  1.0
  Ca  Ca6  1  0.65029528  0.87372055  0.42272216  1.0
  Ca  Ca7  1  0.12627945  0.34970472  0.07727784  1.0
  Re  Re8  1  0.70196986  0.71501128  0.66969433  1.0
  Re  Re9  1  0.28498872  0.29803014  0.83030567  1.0
  Re  Re10  1  0.29803014  0.28498872  0.33030567  1.0
  Re  Re11  1  0.71501128  0.70196986  0.16969433  1.0
  N  N12  1  0.63480441  0.36519559  0.75000000  1.0
  N  N13  1  0.36519559  0.63480441  0.25000000  1.0
  N  N14  1  0.52157692  0.86086706  0.62272567  1.0
  N  N15  1  0.13913294  0.47842308  0.87727433  1.0
  N  N16  1  0.47842308  0.13913294  0.37727433  1.0
  N  N17  1  0.86086706  0.52157692  0.12272567  1.0
  N  N18  1  0.65049440  0.83038483  0.04051625  1.0
  N  N19  1  0.16961517  0.34950560  0.45948375  1.0
  N  N20  1  0.34950560  0.16961517  0.95948375  1.0
  N  N21  1  0.83038483  0.65049440  0.54051625  1.0
  N  N22  1  0.99153454  0.00846546  0.75000000  1.0
  N  N23  1  0.00846546  0.99153454  0.25000000  1.0